6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide

C49H54F2N12O5S — CID 162747615

IUPAC6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cncc(C(=O)N3CCC(c4cc(Nc5cc(C#N)ccn5)nc(N5CCC(F)(F)C5)c4)CC3)n2)C(C)(C)C)cc1
InChIInChI=1S/C49H54F2N12O5S/c1-28(31-6-8-33(9-7-31)42-29(2)55-27-69-42)56-45(66)38-21-35(64)25-63(38)47(68)43(48(3,4)5)60-44(65)36-23-53-24-37(57-36)46(67)61-15-11-32(12-16-61)34-19-40(58-39-18-30(22-52)10-14-54-39)59-41(20-34)62-17-13-49(50,51)26-62/h6-10,14,18-20,23-24,27-28,32,35,38,43,64H,11-13,15-17,21,25-26H2,1-5H3,(H,56,66)(H,60,65)(H,54,58,59)/t28-,35+,38-,43+/m0/s1
InChIKeyXLSOSPYRVZDLEX-WSBVZQIYSA-N
MW961.11 g/mol
LogP6.16
Rot. Bonds12

About 6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide

6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide (PubChem CID 162747615) has the molecular formula C49H54F2N12O5S and a molecular weight of 961.11 g/mol. Its IUPAC name is 6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
PubChem CID162747615
Molecular FormulaC49H54F2N12O5S
Molecular Weight961.11 g/mol
Exact Mass960.40
IUPAC Name6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cncc(C(=O)N3CCC(c4cc(Nc5cc(C#N)ccn5)nc(N5CCC(F)(F)C5)c4)CC3)n2)C(C)(C)C)cc1
InChIInChI=1S/C49H54F2N12O5S/c1-28(31-6-8-33(9-7-31)42-29(2)55-27-69-42)56-45(66)38-21-35(64)25-63(38)47(68)43(48(3,4)5)60-44(65)36-23-53-24-37(57-36)46(67)61-15-11-32(12-16-61)34-19-40(58-39-18-30(22-52)10-14-54-39)59-41(20-34)62-17-13-49(50,51)26-62/h6-10,14,18-20,23-24,27-28,32,35,38,43,64H,11-13,15-17,21,25-26H2,1-5H3,(H,56,66)(H,60,65)(H,54,58,59)/t28-,35+,38-,43+/m0/s1
InChIKeyXLSOSPYRVZDLEX-WSBVZQIYSA-N
XLogP6.16
TPSA222.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.11
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide (CID 162747615) is 6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cncc(C(=O)N3CCC(c4cc(Nc5cc(C#N)ccn5)nc(N5CCC(F)(F)C5)c4)CC3)n2)C(C)(C)C)cc1.
What is the InChIKey of 6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The InChIKey is XLSOSPYRVZDLEX-WSBVZQIYSA-N. The full InChI is InChI=1S/C49H54F2N12O5S/c1-28(31-6-8-33(9-7-31)42-29(2)55-27-69-42)56-45(66)38-21-35(64)25-63(38)47(68)43(48(3,4)5)60-44(65)36-23-53-24-37(57-36)46(67)61-15-11-32(12-16-61)34-19-40(58-39-18-30(22-52)10-14-54-39)59-41(20-34)62-17-13-49(50,51)26-62/h6-10,14,18-20,23-24,27-28,32,35,38,43,64H,11-13,15-17,21,25-26H2,1-5H3,(H,56,66)(H,60,65)(H,54,58,59)/t28-,35+,38-,43+/m0/s1.
What are the key properties of 6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?
6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 961.11 g/mol, XLogP of 6.16, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 162747615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).