(2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C51H56F2N10O4S — CID 162747624

IUPAC(2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)c2cccc(C(=O)N3CCC(c4cc(Nc5cc(C#N)ccn5)nc(N5CCC(F)(F)C5)c4)CC3)c2)C(C)(C)C)cc1
InChIInChI=1S/C51H56F2N10O4S/c1-31(34-11-13-36(14-12-34)44-32(2)56-30-68-44)57-47(65)40-10-7-20-63(40)49(67)45(50(3,4)5)60-46(64)37-8-6-9-38(25-37)48(66)61-21-16-35(17-22-61)39-26-42(58-41-24-33(28-54)15-19-55-41)59-43(27-39)62-23-18-51(52,53)29-62/h6,8-9,11-15,19,24-27,30-31,35,40,45H,7,10,16-18,20-23,29H2,1-5H3,(H,57,65)(H,60,64)(H,55,58,59)/t31-,40-,45+/m0/s1
InChIKeyISPGLEIJNQGHEA-VHAYYLISSA-N
MW943.14 g/mol
LogP8.40
Rot. Bonds12

About (2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 162747624) has the molecular formula C51H56F2N10O4S and a molecular weight of 943.14 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID162747624
Molecular FormulaC51H56F2N10O4S
Molecular Weight943.14 g/mol
Exact Mass942.42
IUPAC Name(2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)c2cccc(C(=O)N3CCC(c4cc(Nc5cc(C#N)ccn5)nc(N5CCC(F)(F)C5)c4)CC3)c2)C(C)(C)C)cc1
InChIInChI=1S/C51H56F2N10O4S/c1-31(34-11-13-36(14-12-34)44-32(2)56-30-68-44)57-47(65)40-10-7-20-63(40)49(67)45(50(3,4)5)60-46(64)37-8-6-9-38(25-37)48(66)61-21-16-35(17-22-61)39-26-42(58-41-24-33(28-54)15-19-55-41)59-43(27-39)62-23-18-51(52,53)29-62/h6,8-9,11-15,19,24-27,30-31,35,40,45H,7,10,16-18,20-23,29H2,1-5H3,(H,57,65)(H,60,64)(H,55,58,59)/t31-,40-,45+/m0/s1
InChIKeyISPGLEIJNQGHEA-VHAYYLISSA-N
XLogP8.40
TPSA176.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.14
LogP ≤ 58.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 162747624) is (2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)c2cccc(C(=O)N3CCC(c4cc(Nc5cc(C#N)ccn5)nc(N5CCC(F)(F)C5)c4)CC3)c2)C(C)(C)C)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is ISPGLEIJNQGHEA-VHAYYLISSA-N. The full InChI is InChI=1S/C51H56F2N10O4S/c1-31(34-11-13-36(14-12-34)44-32(2)56-30-68-44)57-47(65)40-10-7-20-63(40)49(67)45(50(3,4)5)60-46(64)37-8-6-9-38(25-37)48(66)61-21-16-35(17-22-61)39-26-42(58-41-24-33(28-54)15-19-55-41)59-43(27-39)62-23-18-51(52,53)29-62/h6,8-9,11-15,19,24-27,30-31,35,40,45H,7,10,16-18,20-23,29H2,1-5H3,(H,57,65)(H,60,64)(H,55,58,59)/t31-,40-,45+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 943.14 g/mol, XLogP of 8.40, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[3-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162747624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).