2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride

C77H93ClF9I30N17O10S4-2 — CID 157320724

IUPAC2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride
SMILESC.C.C.C.C#CC#CC#C.C[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)CCN1C(=O)C(=O)CC1(c2cn[nH]n2)CC(F)(F)C1.C[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)CCN1C(=O)C(=O)O.C[C@H]1[C@H](C(=O)Nc2ccc(F)c(C#N)c2)CCN1C(=O)C(=O)CC1(C2=CCN=N2)CC(F)(F)C1.Cl.I[I-]I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC1(C2=CCN=N2)CC(F)(F)C1.S.S.S.S
InChIInChI=1S/C23H22F3N5O3.C22H21F3N6O3.C15H14FN3O4.C7H9F2N3.C6H2.4CH4.ClH.I23.I7.4H2S/c1-13-16(20(33)29-15-2-3-17(24)14(8-15)10-27)5-7-31(13)21(34)18(32)9-22(11-23(25,26)12-22)19-4-6-28-30-19;1-12-15(19(33)28-14-2-3-16(23)13(6-14)8-26)4-5-31(12)20(34)17(32)7-21(10-22(24,25)11-21)18-9-27-30-29-18;1-8-11(4-5-19(8)14(21)15(22)23)13(20)18-10-2-3-12(16)9(6-10)7-17;8-7(9)3-6(10,4-7)5-1-2-11-12-5;1-3-5-6-4-2;;;;;;1-13-15(4)17(6)19(8)21(10)23(12)22(11)20(9)18(7)16(5)14(2)3;1-5-7(4)6(2)3;;;;/h2-4,8,13,16H,5-7,9,11-12H2,1H3,(H,29,33);2-3,6,9,12,15H,4-5,7,10-11H2,1H3,(H,28,33)(H,27,29,30);2-3,6,8,11H,4-5H2,1H3,(H,18,20)(H,22,23);1H,2-4,10H2;1-2H;4*1H4;1H;;;4*1H2/q;;;;;;;;;;2*-1;;;;/t13-,16+;12-,15-;8-,11-;;;;;;;;;;;;;/m000............./s1
InChIKeyGPQQKONAIICWHI-SUECBTQKSA-N
MW5558.52 g/mol
LogP30.82
Rot. Bonds27

About 2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride

2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride (PubChem CID 157320724) has the molecular formula C77H93ClF9I30N17O10S4-2 and a molecular weight of 5558.52 g/mol. Its IUPAC name is 2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride.

Molecular Properties

Compound Name2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride
PubChem CID157320724
Molecular FormulaC77H93ClF9I30N17O10S4-2
Molecular Weight5558.52 g/mol
Exact Mass5556.71
IUPAC Name2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride
SMILESC.C.C.C.C#CC#CC#C.C[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)CCN1C(=O)C(=O)CC1(c2cn[nH]n2)CC(F)(F)C1.C[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)CCN1C(=O)C(=O)O.C[C@H]1[C@H](C(=O)Nc2ccc(F)c(C#N)c2)CCN1C(=O)C(=O)CC1(C2=CCN=N2)CC(F)(F)C1.Cl.I[I-]I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC1(C2=CCN=N2)CC(F)(F)C1.S.S.S.S
InChIInChI=1S/C23H22F3N5O3.C22H21F3N6O3.C15H14FN3O4.C7H9F2N3.C6H2.4CH4.ClH.I23.I7.4H2S/c1-13-16(20(33)29-15-2-3-17(24)14(8-15)10-27)5-7-31(13)21(34)18(32)9-22(11-23(25,26)12-22)19-4-6-28-30-19;1-12-15(19(33)28-14-2-3-16(23)13(6-14)8-26)4-5-31(12)20(34)17(32)7-21(10-22(24,25)11-21)18-9-27-30-29-18;1-8-11(4-5-19(8)14(21)15(22)23)13(20)18-10-2-3-12(16)9(6-10)7-17;8-7(9)3-6(10,4-7)5-1-2-11-12-5;1-3-5-6-4-2;;;;;;1-13-15(4)17(6)19(8)21(10)23(12)22(11)20(9)18(7)16(5)14(2)3;1-5-7(4)6(2)3;;;;/h2-4,8,13,16H,5-7,9,11-12H2,1H3,(H,29,33);2-3,6,9,12,15H,4-5,7,10-11H2,1H3,(H,28,33)(H,27,29,30);2-3,6,8,11H,4-5H2,1H3,(H,18,20)(H,22,23);1H,2-4,10H2;1-2H;4*1H4;1H;;;4*1H2/q;;;;;;;;;;2*-1;;;;/t13-,16+;12-,15-;8-,11-;;;;;;;;;;;;;/m000............./s1
InChIKeyGPQQKONAIICWHI-SUECBTQKSA-N
XLogP30.82
TPSA408.07 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005558.52
LogP ≤ 530.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride with MolForge

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Related Compounds

(3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide;sulfane
CID 169428005
N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide;hydrochloride
CID 155636998
2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 155268776
(3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide
CID 167687868
(3S)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane
CID 161109072
(2S,3S)-N-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide
CID 155277167
N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134302962
N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane
CID 159678466
N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 155637010
N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide
CID 154685550
3-amino-N-(3-cyano-4-fluorophenyl)cyclohexane-1-carboxamide
CID 63044726
(2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62316004

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride?
The IUPAC name of 2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride (CID 157320724) is 2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride.
What is the SMILES notation for 2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride?
The canonical SMILES for 2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride is C.C.C.C.C#CC#CC#C.C[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)CCN1C(=O)C(=O)CC1(c2cn[nH]n2)CC(F)(F)C1.C[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)CCN1C(=O)C(=O)O.C[C@H]1[C@H](C(=O)Nc2ccc(F)c(C#N)c2)CCN1C(=O)C(=O)CC1(C2=CCN=N2)CC(F)(F)C1.Cl.I[I-]I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC1(C2=CCN=N2)CC(F)(F)C1.S.S.S.S.
What is the InChIKey of 2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride?
The InChIKey is GPQQKONAIICWHI-SUECBTQKSA-N. The full InChI is InChI=1S/C23H22F3N5O3.C22H21F3N6O3.C15H14FN3O4.C7H9F2N3.C6H2.4CH4.ClH.I23.I7.4H2S/c1-13-16(20(33)29-15-2-3-17(24)14(8-15)10-27)5-7-31(13)21(34)18(32)9-22(11-23(25,26)12-22)19-4-6-28-30-19;1-12-15(19(33)28-14-2-3-16(23)13(6-14)8-26)4-5-31(12)20(34)17(32)7-21(10-22(24,25)11-21)18-9-27-30-29-18;1-8-11(4-5-19(8)14(21)15(22)23)13(20)18-10-2-3-12(16)9(6-10)7-17;8-7(9)3-6(10,4-7)5-1-2-11-12-5;1-3-5-6-4-2;;;;;;1-13-15(4)17(6)19(8)21(10)23(12)22(11)20(9)18(7)16(5)14(2)3;1-5-7(4)6(2)3;;;;/h2-4,8,13,16H,5-7,9,11-12H2,1H3,(H,29,33);2-3,6,9,12,15H,4-5,7,10-11H2,1H3,(H,28,33)(H,27,29,30);2-3,6,8,11H,4-5H2,1H3,(H,18,20)(H,22,23);1H,2-4,10H2;1-2H;4*1H4;1H;;;4*1H2/q;;;;;;;;;;2*-1;;;;/t13-,16+;12-,15-;8-,11-;;;;;;;;;;;;;/m000............./s1.
What are the key properties of 2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride?
2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride has a molecular weight of 5558.52 g/mol, XLogP of 30.82, 27 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid;(2S,3R)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-2-methylpyrrolidine-3-carboxamide;3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutan-1-amine;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hexa-1,3,5-triyne;methane;sulfane;hydrochloride is sourced from PubChem (CID 157320724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).