6-[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]pyridazine-3-carboxamide

C49H54F2N12O4S — CID 162747623

About 6-[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]pyridazine-3-carboxamide

6-[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]pyridazine-3-carboxamide (PubChem CID 162747623) has the molecular formula C49H54F2N12O4S and a molecular weight of 945.11 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)-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]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[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]pyridazine-3-carboxamide
• PubChem CID: 162747623
• Molecular Formula: C49H54F2N12O4S
• Molecular Weight: 945.11 g/mol
• Exact Mass: 944.41
• IUPAC Name: 6-[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]pyridazine-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)c2ccc(C(=O)N3CCC(c4cc(Nc5cc(C#N)ccn5)nc(N5CCC(F)(F)C5)c4)CC3)nn2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H54F2N12O4S/c1-29(32-8-10-34(11-9-32)42-30(2)54-28-68-42)55-45(65)38-7-6-19-63(38)47(67)43(48(3,4)5)58-44(64)36-12-13-37(60-59-36)46(66)61-20-15-33(16-21-61)35-24-40(56-39-23-31(26-52)14-18-53-39)57-41(25-35)62-22-17-49(50,51)27-62/h8-14,18,23-25,28-29,33,38,43H,6-7,15-17,19-22,27H2,1-5H3,(H,55,65)(H,58,64)(H,53,56,57)/t29-,38-,43+/m0/s1
• InChIKey: ZXQDGUKXWKJPNR-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 6-[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]pyridazine-3-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)-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]pyridazine-3-carboxamide (CID 162747623) is 6-[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]pyridazine-3-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)-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]pyridazine-3-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)-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]pyridazine-3-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)c2ccc(C(=O)N3CCC(c4cc(Nc5cc(C#N)ccn5)nc(N5CCC(F)(F)C5)c4)CC3)nn2)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)-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]pyridazine-3-carboxamide?

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

6-[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]pyridazine-3-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 6-[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]pyridazine-3-carboxamide is sourced from PubChem (CID 162747623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).