N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide

C29H28FN5O3 — CID 67687656

About N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide

N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide (PubChem CID 67687656) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide
• PubChem CID: 67687656
• Molecular Formula: C29H28FN5O3
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.22
• IUPAC Name: N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide
• SMILES: Cn1ccc(C(=O)Nc2ccc(Nc3ccc(NC(=O)c4ccc(N5CC[C@@H](O)C5)cc4)cc3F)cc2)c1
• InChI: InChI=1S/C29H28FN5O3/c1-34-14-12-20(17-34)29(38)32-22-6-4-21(5-7-22)31-27-11-8-23(16-26(27)30)33-28(37)19-2-9-24(10-3-19)35-15-13-25(36)18-35/h2-12,14,16-17,25,31,36H,13,15,18H2,1H3,(H,32,38)(H,33,37)/t25-/m1/s1
• InChIKey: XYEXUINSDIPSTL-RUZDIDTESA-N
• XLogP: 4.98
• TPSA: 98.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide?

The IUPAC name of N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide (CID 67687656) is N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide.

What is the SMILES notation for N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide?

The canonical SMILES for N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide is Cn1ccc(C(=O)Nc2ccc(Nc3ccc(NC(=O)c4ccc(N5CC[C@@H](O)C5)cc4)cc3F)cc2)c1.

What is the InChIKey of N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide?

The InChIKey is XYEXUINSDIPSTL-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-34-14-12-20(17-34)29(38)32-22-6-4-21(5-7-22)31-27-11-8-23(16-26(27)30)33-28(37)19-2-9-24(10-3-19)35-15-13-25(36)18-35/h2-12,14,16-17,25,31,36H,13,15,18H2,1H3,(H,32,38)(H,33,37)/t25-/m1/s1.

What are the key properties of N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide?

N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 4.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 67687656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).