N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide

C31H34FN5O3 — CID 154283380

About N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide

N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide (PubChem CID 154283380) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide
• PubChem CID: 154283380
• Molecular Formula: C31H34FN5O3
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.26
• IUPAC Name: N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide
• SMILES: CC1=CNC(C)(C(=O)Nc2ccc(Nc3ccc(NC(=O)c4ccc(N5CCC(O)CC5)cc4)cc3)c(F)c2)C1
• InChI: InChI=1S/C31H34FN5O3/c1-20-18-31(2,33-19-20)30(40)36-24-9-12-28(27(32)17-24)34-22-5-7-23(8-6-22)35-29(39)21-3-10-25(11-4-21)37-15-13-26(38)14-16-37/h3-12,17,19,26,33-34,38H,13-16,18H2,1-2H3,(H,35,39)(H,36,40)
• InChIKey: VKUKQMXFNFBGQC-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 105.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide?

The IUPAC name of N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide (CID 154283380) is N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide is CC1=CNC(C)(C(=O)Nc2ccc(Nc3ccc(NC(=O)c4ccc(N5CCC(O)CC5)cc4)cc3)c(F)c2)C1.

What is the InChIKey of N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide?

The InChIKey is VKUKQMXFNFBGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-20-18-31(2,33-19-20)30(40)36-24-9-12-28(27(32)17-24)34-22-5-7-23(8-6-22)35-29(39)21-3-10-25(11-4-21)37-15-13-26(38)14-16-37/h3-12,17,19,26,33-34,38H,13-16,18H2,1-2H3,(H,35,39)(H,36,40).

What are the key properties of N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide?

N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 5.38, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 154283380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).