5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide

C31H37FN6O4S — CID 178149506

About 5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide

5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide (PubChem CID 178149506) has the molecular formula C31H37FN6O4S and a molecular weight of 608.74 g/mol. Its IUPAC name is 5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide
• PubChem CID: 178149506
• Molecular Formula: C31H37FN6O4S
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.26
• IUPAC Name: 5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide
• SMILES: C=CC(=O)N1CCN(C[C@@H](Nc2cnc(C(=O)Nc3ncc(S(C)(=O)=O)cc3C)c(C)c2)c2ccc(C)c(F)c2)C[C@H]1C
• InChI: InChI=1S/C31H37FN6O4S/c1-7-28(39)38-11-10-37(17-22(38)5)18-27(23-9-8-19(2)26(32)14-23)35-24-12-20(3)29(33-15-24)31(40)36-30-21(4)13-25(16-34-30)43(6,41)42/h7-9,12-16,22,27,35H,1,10-11,17-18H2,2-6H3,(H,34,36,40)/t22-,27-/m1/s1
• InChIKey: HQPSDCJXRHWNDP-AJTFRIOCSA-N
• XLogP: 4.07
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide?

The IUPAC name of 5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide (CID 178149506) is 5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide?

The canonical SMILES for 5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide is C=CC(=O)N1CCN(C[C@@H](Nc2cnc(C(=O)Nc3ncc(S(C)(=O)=O)cc3C)c(C)c2)c2ccc(C)c(F)c2)C[C@H]1C.

What is the InChIKey of 5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide?

The InChIKey is HQPSDCJXRHWNDP-AJTFRIOCSA-N. The full InChI is InChI=1S/C31H37FN6O4S/c1-7-28(39)38-11-10-37(17-22(38)5)18-27(23-9-8-19(2)26(32)14-23)35-24-12-20(3)29(33-15-24)31(40)36-30-21(4)13-25(16-34-30)43(6,41)42/h7-9,12-16,22,27,35H,1,10-11,17-18H2,2-6H3,(H,34,36,40)/t22-,27-/m1/s1.

What are the key properties of 5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide?

5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide has a molecular weight of 608.74 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 178149506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).