(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid

C138H148F9N29O24 — CID 160544411

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc(F)cc2)C1.CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc3c(c2)OC(F)(F)O3)C1.CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2cccc(F)c2)C1.NC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc3c(c2)OC(F)(F)O3)C1.NC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCC[C@@H](c2ccccc2)C1.Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4ccc(OC(F)(F)F)cc4)C3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C24H25F2N5O5.C23H23F3N4O5.C23H23F2N5O5.2C23H26FN5O3.C22H25N5O3/c1-28-21(32)20-16(9-13-6-7-29-19(27)10-13)22(33)31(20)23(34)30-8-2-3-15(12-30)14-4-5-17-18(11-14)36-24(25,26)35-17;24-23(25,26)35-16-5-3-14(4-6-16)15-2-1-9-29(12-15)22(34)30-19(21(32)33)17(20(30)31)10-13-7-8-28-18(27)11-13;24-23(25)34-16-4-3-13(10-17(16)35-23)14-2-1-7-29(11-14)22(33)30-19(20(27)31)15(21(30)32)8-12-5-6-28-18(26)9-12;1-26-21(30)20-18(10-14-7-8-27-19(25)11-14)22(31)29(20)23(32)28-9-3-5-16(13-28)15-4-2-6-17(24)12-15;1-26-21(30)20-18(11-14-8-9-27-19(25)12-14)22(31)29(20)23(32)28-10-2-3-16(13-28)15-4-6-17(24)7-5-15;23-18-12-14(8-9-25-18)11-17-19(20(24)28)27(21(17)29)22(30)26-10-4-7-16(13-26)15-5-2-1-3-6-15/h4-7,10-11,15-16,20H,2-3,8-9,12H2,1H3,(H2,27,29)(H,28,32);3-8,11,15,17,19H,1-2,9-10,12H2,(H2,27,28)(H,32,33);3-6,9-10,14-15,19H,1-2,7-8,11H2,(H2,26,28)(H2,27,31);2,4,6-8,11-12,16,18,20H,3,5,9-10,13H2,1H3,(H2,25,27)(H,26,30);4-9,12,16,18,20H,2-3,10-11,13H2,1H3,(H2,25,27)(H,26,30);1-3,5-6,8-9,12,16-17,19H,4,7,10-11,13H2,(H2,23,25)(H2,24,28)/t15?,16-,20+;15?,17-,19+;14?,15-,19+;2*16?,18-,20+;16-,17-,19+/m111111/s1
InChIKeyQXFQGEMNAPBNGL-ZFWJEQPISA-N
MW2767.86 g/mol
LogP12.31
Rot. Bonds25

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid (PubChem CID 160544411) has the molecular formula C138H148F9N29O24 and a molecular weight of 2767.86 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid
PubChem CID160544411
Molecular FormulaC138H148F9N29O24
Molecular Weight2767.86 g/mol
Exact Mass2766.11
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc(F)cc2)C1.CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc3c(c2)OC(F)(F)O3)C1.CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2cccc(F)c2)C1.NC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc3c(c2)OC(F)(F)O3)C1.NC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCC[C@@H](c2ccccc2)C1.Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4ccc(OC(F)(F)F)cc4)C3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C24H25F2N5O5.C23H23F3N4O5.C23H23F2N5O5.2C23H26FN5O3.C22H25N5O3/c1-28-21(32)20-16(9-13-6-7-29-19(27)10-13)22(33)31(20)23(34)30-8-2-3-15(12-30)14-4-5-17-18(11-14)36-24(25,26)35-17;24-23(25,26)35-16-5-3-14(4-6-16)15-2-1-9-29(12-15)22(34)30-19(21(32)33)17(20(30)31)10-13-7-8-28-18(27)11-13;24-23(25)34-16-4-3-13(10-17(16)35-23)14-2-1-7-29(11-14)22(33)30-19(20(27)31)15(21(30)32)8-12-5-6-28-18(26)9-12;1-26-21(30)20-18(10-14-7-8-27-19(25)11-14)22(31)29(20)23(32)28-9-3-5-16(13-28)15-4-2-6-17(24)12-15;1-26-21(30)20-18(11-14-8-9-27-19(25)12-14)22(31)29(20)23(32)28-10-2-3-16(13-28)15-4-6-17(24)7-5-15;23-18-12-14(8-9-25-18)11-17-19(20(24)28)27(21(17)29)22(30)26-10-4-7-16(13-26)15-5-2-1-3-6-15/h4-7,10-11,15-16,20H,2-3,8-9,12H2,1H3,(H2,27,29)(H,28,32);3-8,11,15,17,19H,1-2,9-10,12H2,(H2,27,28)(H,32,33);3-6,9-10,14-15,19H,1-2,7-8,11H2,(H2,26,28)(H2,27,31);2,4,6-8,11-12,16,18,20H,3,5,9-10,13H2,1H3,(H2,25,27)(H,26,30);4-9,12,16,18,20H,2-3,10-11,13H2,1H3,(H2,25,27)(H,26,30);1-3,5-6,8-9,12,16-17,19H,4,7,10-11,13H2,(H2,23,25)(H2,24,28)/t15?,16-,20+;15?,17-,19+;14?,15-,19+;2*16?,18-,20+;16-,17-,19+/m111111/s1
InChIKeyQXFQGEMNAPBNGL-ZFWJEQPISA-N
XLogP12.31
TPSA734.11 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002767.86
LogP ≤ 512.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid (CID 160544411) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid is CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc(F)cc2)C1.CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc3c(c2)OC(F)(F)O3)C1.CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2cccc(F)c2)C1.NC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc3c(c2)OC(F)(F)O3)C1.NC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCC[C@@H](c2ccccc2)C1.Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4ccc(OC(F)(F)F)cc4)C3)[C@@H]2C(=O)O)ccn1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid?
The InChIKey is QXFQGEMNAPBNGL-ZFWJEQPISA-N. The full InChI is InChI=1S/C24H25F2N5O5.C23H23F3N4O5.C23H23F2N5O5.2C23H26FN5O3.C22H25N5O3/c1-28-21(32)20-16(9-13-6-7-29-19(27)10-13)22(33)31(20)23(34)30-8-2-3-15(12-30)14-4-5-17-18(11-14)36-24(25,26)35-17;24-23(25,26)35-16-5-3-14(4-6-16)15-2-1-9-29(12-15)22(34)30-19(21(32)33)17(20(30)31)10-13-7-8-28-18(27)11-13;24-23(25)34-16-4-3-13(10-17(16)35-23)14-2-1-7-29(11-14)22(33)30-19(20(27)31)15(21(30)32)8-12-5-6-28-18(26)9-12;1-26-21(30)20-18(10-14-7-8-27-19(25)11-14)22(31)29(20)23(32)28-9-3-5-16(13-28)15-4-2-6-17(24)12-15;1-26-21(30)20-18(11-14-8-9-27-19(25)12-14)22(31)29(20)23(32)28-10-2-3-16(13-28)15-4-6-17(24)7-5-15;23-18-12-14(8-9-25-18)11-17-19(20(24)28)27(21(17)29)22(30)26-10-4-7-16(13-26)15-5-2-1-3-6-15/h4-7,10-11,15-16,20H,2-3,8-9,12H2,1H3,(H2,27,29)(H,28,32);3-8,11,15,17,19H,1-2,9-10,12H2,(H2,27,28)(H,32,33);3-6,9-10,14-15,19H,1-2,7-8,11H2,(H2,26,28)(H2,27,31);2,4,6-8,11-12,16,18,20H,3,5,9-10,13H2,1H3,(H2,25,27)(H,26,30);4-9,12,16,18,20H,2-3,10-11,13H2,1H3,(H2,25,27)(H,26,30);1-3,5-6,8-9,12,16-17,19H,4,7,10-11,13H2,(H2,23,25)(H2,24,28)/t15?,16-,20+;15?,17-,19+;14?,15-,19+;2*16?,18-,20+;16-,17-,19+/m111111/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid has a molecular weight of 2767.86 g/mol, XLogP of 12.31, 25 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 160544411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).