N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide

C34H41F2N5O2S — CID 21086562

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide (PubChem CID 21086562) has the molecular formula C34H41F2N5O2S and a molecular weight of 621.80 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide
• PubChem CID: 21086562
• Molecular Formula: C34H41F2N5O2S
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.29
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide
• SMILES: CCCN(CCC)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(CC)c2)cc(-c2nccs2)n1
• InChI: InChI=1S/C34H41F2N5O2S/c1-4-11-41(12-5-2)32-19-26(18-30(39-32)34-38-10-13-44-34)33(43)40-29(17-25-15-27(35)20-28(36)16-25)31(42)22-37-21-24-9-7-8-23(6-3)14-24/h7-10,13-16,18-20,29,31,37,42H,4-6,11-12,17,21-22H2,1-3H3,(H,40,43)
• InChIKey: MPVSFYALZZWLAA-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.80
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide (CID 21086562) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide is CCCN(CCC)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(CC)c2)cc(-c2nccs2)n1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide?

The InChIKey is MPVSFYALZZWLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F2N5O2S/c1-4-11-41(12-5-2)32-19-26(18-30(39-32)34-38-10-13-44-34)33(43)40-29(17-25-15-27(35)20-28(36)16-25)31(42)22-37-21-24-9-7-8-23(6-3)14-24/h7-10,13-16,18-20,29,31,37,42H,4-6,11-12,17,21-22H2,1-3H3,(H,40,43).

What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide?

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide has a molecular weight of 621.80 g/mol, XLogP of 6.16, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 21086562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).