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

C49H54F2N12O4S — CID 162747628

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

5-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide (PubChem CID 162747628) has the molecular formula C49H54F2N12O4S and a molecular weight of 945.11 g/mol. Its IUPAC name is 5-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 162747628
• Molecular Formula: C49H54F2N12O4S
• Molecular Weight: 945.11 g/mol
• Exact Mass: 944.41
• IUPAC Name: 5-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)c2cnc(C(=O)N3CCC(c4cc(Nc5cc(C#N)ccn5)nc(N5CCC(F)(F)C5)c4)CC3)cn2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H54F2N12O4S/c1-29(32-8-10-34(11-9-32)42-30(2)56-28-68-42)57-45(65)38-7-6-17-63(38)47(67)43(48(3,4)5)60-44(64)36-25-55-37(26-54-36)46(66)61-18-13-33(14-19-61)35-22-40(58-39-21-31(24-52)12-16-53-39)59-41(23-35)62-20-15-49(50,51)27-62/h8-12,16,21-23,25-26,28-29,33,38,43H,6-7,13-15,17-20,27H2,1-5H3,(H,57,65)(H,60,64)(H,53,58,59)/t29-,38-,43+/m0/s1
• InChIKey: GCWFILJINAUYFM-UEIGTCMPSA-N
• XLogP: 7.19
• TPSA: 202.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.11
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 5-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide (CID 162747628) is 5-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 5-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)c2cnc(C(=O)N3CCC(c4cc(Nc5cc(C#N)ccn5)nc(N5CCC(F)(F)C5)c4)CC3)cn2)C(C)(C)C)cc1.

What is the InChIKey of 5-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The InChIKey is GCWFILJINAUYFM-UEIGTCMPSA-N. The full InChI is InChI=1S/C49H54F2N12O4S/c1-29(32-8-10-34(11-9-32)42-30(2)56-28-68-42)57-45(65)38-7-6-17-63(38)47(67)43(48(3,4)5)60-44(64)36-25-55-37(26-54-36)46(66)61-18-13-33(14-19-61)35-22-40(58-39-21-31(24-52)12-16-53-39)59-41(23-35)62-20-15-49(50,51)27-62/h8-12,16,21-23,25-26,28-29,33,38,43H,6-7,13-15,17-20,27H2,1-5H3,(H,57,65)(H,60,64)(H,53,58,59)/t29-,38-,43+/m0/s1.

What are the key properties of 5-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide?

5-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 945.11 g/mol, XLogP of 7.19, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 162747628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).