tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid

C51H56F6N8O5 — CID 159127631

IUPACtert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)[C@H](N)C1.CCn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1.CCn1nccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C23H23F3N4O.C16H22F2N2O2.C12H11FN2O2/c1-2-30-22(8-10-28-30)15-3-5-17(19(25)12-15)23(31)29-21-13-27-9-7-16(21)14-4-6-18(24)20(26)11-14;1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10;1-2-15-11(5-6-14-15)8-3-4-9(12(16)17)10(13)7-8/h3-6,8,10-12,16,21,27H,2,7,9,13H2,1H3,(H,29,31);4-5,8,11,14H,6-7,9,19H2,1-3H3;3-7H,2H2,1H3,(H,16,17)/t16-,21+;11-,14+;/m00./s1
InChIKeyKGMFJKOPIOSKNS-KHVLHXMYSA-N
MW975.05 g/mol
LogP9.29
Rot. Bonds9

About tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid

tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid (PubChem CID 159127631) has the molecular formula C51H56F6N8O5 and a molecular weight of 975.05 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid
PubChem CID159127631
Molecular FormulaC51H56F6N8O5
Molecular Weight975.05 g/mol
Exact Mass974.43
IUPAC Nametert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)[C@H](N)C1.CCn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1.CCn1nccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C23H23F3N4O.C16H22F2N2O2.C12H11FN2O2/c1-2-30-22(8-10-28-30)15-3-5-17(19(25)12-15)23(31)29-21-13-27-9-7-16(21)14-4-6-18(24)20(26)11-14;1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10;1-2-15-11(5-6-14-15)8-3-4-9(12(16)17)10(13)7-8/h3-6,8,10-12,16,21,27H,2,7,9,13H2,1H3,(H,29,31);4-5,8,11,14H,6-7,9,19H2,1-3H3;3-7H,2H2,1H3,(H,16,17)/t16-,21+;11-,14+;/m00./s1
InChIKeyKGMFJKOPIOSKNS-KHVLHXMYSA-N
XLogP9.29
TPSA169.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.05
LogP ≤ 59.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid with MolForge

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Related Compounds

4-[3-[4-Carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 167013438
4-[4-[4-[[1-(4-Fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid
CID 25117577
4-[[4-[1-(2,4-difluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 57405080
4-[[4-[1-(4-Fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 57405081
4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 57405083
4-[2-[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid
CID 67976125
4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid
CID 67989484
4-[[4-[1-(2,4-Difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 76524807
4-[[4-[1-(4-Fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 76524809
4-[2-[4-[1-(4-Fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid
CID 77390670
N-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
CID 87301667
4-[1-[[5-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]benzoic acid
CID 140105929

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid?
The IUPAC name of tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid (CID 159127631) is tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid.
What is the SMILES notation for tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid?
The canonical SMILES for tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)[C@H](N)C1.CCn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1.CCn1nccc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid?
The InChIKey is KGMFJKOPIOSKNS-KHVLHXMYSA-N. The full InChI is InChI=1S/C23H23F3N4O.C16H22F2N2O2.C12H11FN2O2/c1-2-30-22(8-10-28-30)15-3-5-17(19(25)12-15)23(31)29-21-13-27-9-7-16(21)14-4-6-18(24)20(26)11-14;1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10;1-2-15-11(5-6-14-15)8-3-4-9(12(16)17)10(13)7-8/h3-6,8,10-12,16,21,27H,2,7,9,13H2,1H3,(H,29,31);4-5,8,11,14H,6-7,9,19H2,1-3H3;3-7H,2H2,1H3,(H,16,17)/t16-,21+;11-,14+;/m00./s1.
What are the key properties of tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid?
tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid has a molecular weight of 975.05 g/mol, XLogP of 9.29, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;4-(2-ethylpyrazol-3-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 159127631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).