N-[3-fluoro-4-[2-fluoro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide

C29H27F2N5O3 — CID 67112864

About N-[3-fluoro-4-[2-fluoro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide

N-[3-fluoro-4-[2-fluoro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 67112864) has the molecular formula C29H27F2N5O3 and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-fluoro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-fluoro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 67112864
• Molecular Formula: C29H27F2N5O3
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-[3-fluoro-4-[2-fluoro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide
• SMILES: O=C(Nc1ccc(Nc2ccc(NC(=O)c3cc[nH]c3)cc2F)c(F)c1)c1ccc(N2CCC(O)CC2)cc1
• InChI: InChI=1S/C29H27F2N5O3/c30-24-15-20(33-28(38)18-1-5-22(6-2-18)36-13-10-23(37)11-14-36)3-7-26(24)35-27-8-4-21(16-25(27)31)34-29(39)19-9-12-32-17-19/h1-9,12,15-17,23,32,35,37H,10-11,13-14H2,(H,33,38)(H,34,39)
• InChIKey: QLJXNWNIRFLKNT-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 109.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-fluoro-4-[2-fluoro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide (CID 67112864) is N-[3-fluoro-4-[2-fluoro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for N-[3-fluoro-4-[2-fluoro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide is O=C(Nc1ccc(Nc2ccc(NC(=O)c3cc[nH]c3)cc2F)c(F)c1)c1ccc(N2CCC(O)CC2)cc1.

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

The InChIKey is QLJXNWNIRFLKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O3/c30-24-15-20(33-28(38)18-1-5-22(6-2-18)36-13-10-23(37)11-14-36)3-7-26(24)35-27-8-4-21(16-25(27)31)34-29(39)19-9-12-32-17-19/h1-9,12,15-17,23,32,35,37H,10-11,13-14H2,(H,33,38)(H,34,39).

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

N-[3-fluoro-4-[2-fluoro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 5.50, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[2-fluoro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 67112864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).