N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C29H31F4N5O3 — CID 138542597

About N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 138542597) has the molecular formula C29H31F4N5O3 and a molecular weight of 573.59 g/mol. Its IUPAC name is N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 138542597
• Molecular Formula: C29H31F4N5O3
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.24
• IUPAC Name: N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: C[C@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CCN1C
• InChI: InChI=1S/C29H31F4N5O3/c1-17-14-38(9-8-36(17)2)25-12-23(30)20(19-6-7-26(34-13-19)41-16-18-4-5-18)10-24(25)35-28(40)21-15-37(3)27(39)11-22(21)29(31,32)33/h6-7,10-13,15,17-18H,4-5,8-9,14,16H2,1-3H3,(H,35,40)/t17-/m0/s1
• InChIKey: LGLGPJVPAOVCOA-KRWDZBQOSA-N
• XLogP: 4.79
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 138542597) is N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CCN1C.

What is the InChIKey of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is LGLGPJVPAOVCOA-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H31F4N5O3/c1-17-14-38(9-8-36(17)2)25-12-23(30)20(19-6-7-26(34-13-19)41-16-18-4-5-18)10-24(25)35-28(40)21-15-37(3)27(39)11-22(21)29(31,32)33/h6-7,10-13,15,17-18H,4-5,8-9,14,16H2,1-3H3,(H,35,40)/t17-/m0/s1.

What are the key properties of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 573.59 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 138542597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).