N-[5-[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

C32H37F4N5O3 — CID 137376366

About N-[5-[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137376366) has the molecular formula C32H37F4N5O3 and a molecular weight of 615.67 g/mol. Its IUPAC name is N-[5-[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 137376366
• Molecular Formula: C32H37F4N5O3
• Molecular Weight: 615.67 g/mol
• Exact Mass: 615.28
• IUPAC Name: N-[5-[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4CCOC(C)(C)C4)ccc3F)ccc2N2CCN(C)CC2)cn1
• InChI: InChI=1S/C32H37F4N5O3/c1-31(2)20-40(13-14-44-31)19-21-5-7-26(33)23(15-21)22-6-8-28(41-11-9-39(3)10-12-41)27(16-22)38-30(42)24-18-37-29(43-4)17-25(24)32(34,35)36/h5-8,15-18H,9-14,19-20H2,1-4H3,(H,38,42)
• InChIKey: BJMLVUKERJEGKD-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.67
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[5-[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (CID 137376366) is N-[5-[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[5-[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4CCOC(C)(C)C4)ccc3F)ccc2N2CCN(C)CC2)cn1.

What is the InChIKey of N-[5-[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is BJMLVUKERJEGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F4N5O3/c1-31(2)20-40(13-14-44-31)19-21-5-7-26(33)23(15-21)22-6-8-28(41-11-9-39(3)10-12-41)27(16-22)38-30(42)24-18-37-29(43-4)17-25(24)32(34,35)36/h5-8,15-18H,9-14,19-20H2,1-4H3,(H,38,42).

What are the key properties of N-[5-[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?

N-[5-[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 615.67 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137376366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).