N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide

C31H33ClFN5O2 — CID 171490277

About N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide

N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide (PubChem CID 171490277) has the molecular formula C31H33ClFN5O2 and a molecular weight of 562.09 g/mol. Its IUPAC name is N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide
• PubChem CID: 171490277
• Molecular Formula: C31H33ClFN5O2
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.23
• IUPAC Name: N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide
• SMILES: CNCc1ccc(C(=O)Nc2cccc(-c3ccnc(-c4ccc(CNCCCF)c(OC)c4)c3Cl)c2C)nc1
• InChI: InChI=1S/C31H33ClFN5O2/c1-20-24(6-4-7-26(20)38-31(39)27-11-8-21(17-34-2)18-37-27)25-12-15-36-30(29(25)32)22-9-10-23(28(16-22)40-3)19-35-14-5-13-33/h4,6-12,15-16,18,34-35H,5,13-14,17,19H2,1-3H3,(H,38,39)
• InChIKey: XPGULVRDURGEBR-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide?

The IUPAC name of N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide (CID 171490277) is N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide is CNCc1ccc(C(=O)Nc2cccc(-c3ccnc(-c4ccc(CNCCCF)c(OC)c4)c3Cl)c2C)nc1.

What is the InChIKey of N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide?

The InChIKey is XPGULVRDURGEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O2/c1-20-24(6-4-7-26(20)38-31(39)27-11-8-21(17-34-2)18-37-27)25-12-15-36-30(29(25)32)22-9-10-23(28(16-22)40-3)19-35-14-5-13-33/h4,6-12,15-16,18,34-35H,5,13-14,17,19H2,1-3H3,(H,38,39).

What are the key properties of N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide?

N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide has a molecular weight of 562.09 g/mol, XLogP of 6.20, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide is sourced from PubChem (CID 171490277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).