N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide

C29H35F3N6O2 — CID 170311732

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide (PubChem CID 170311732) has the molecular formula C29H35F3N6O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• PubChem CID: 170311732
• Molecular Formula: C29H35F3N6O2
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.28
• IUPAC Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1cnc(-c2ccnn2C2CCOCC2)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C29H35F3N6O2/c1-18(21-4-3-5-22(27(21)30)28(31)32)35-29(39)23-17-33-25(16-24(23)36-19-7-12-37(2)13-8-19)26-6-11-34-38(26)20-9-14-40-15-10-20/h3-6,11,16-20,28H,7-10,12-15H2,1-2H3,(H,33,36)(H,35,39)/t18-/m1/s1
• InChIKey: LXCUYBQHCMUANM-GOSISDBHSA-N
• XLogP: 5.37
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide (CID 170311732) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cnc(-c2ccnn2C2CCOCC2)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F.

What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide?

The InChIKey is LXCUYBQHCMUANM-GOSISDBHSA-N. The full InChI is InChI=1S/C29H35F3N6O2/c1-18(21-4-3-5-22(27(21)30)28(31)32)35-29(39)23-17-33-25(16-24(23)36-19-7-12-37(2)13-8-19)26-6-11-34-38(26)20-9-14-40-15-10-20/h3-6,11,16-20,28H,7-10,12-15H2,1-2H3,(H,33,36)(H,35,39)/t18-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide?

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide has a molecular weight of 556.63 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170311732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).