N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide

C31H32FN5O3 — CID 67113275

IUPACN-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(Nc3ccc(NC(=O)c4ccc(N5CCC(O)CC5)cc4)cc3)c(F)c2)n1C
InChIInChI=1S/C31H32FN5O3/c1-20-3-14-29(36(20)2)31(40)35-24-10-13-28(27(32)19-24)33-22-6-8-23(9-7-22)34-30(39)21-4-11-25(12-5-21)37-17-15-26(38)16-18-37/h3-14,19,26,33,38H,15-18H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyYFFMGLUSANIOLA-UHFFFAOYSA-N
MW541.63 g/mol
LogP5.68
Rot. Bonds7

About N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide

N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide (PubChem CID 67113275) has the molecular formula C31H32FN5O3 and a molecular weight of 541.63 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide
PubChem CID67113275
Molecular FormulaC31H32FN5O3
Molecular Weight541.63 g/mol
Exact Mass541.25
IUPAC NameN-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(Nc3ccc(NC(=O)c4ccc(N5CCC(O)CC5)cc4)cc3)c(F)c2)n1C
InChIInChI=1S/C31H32FN5O3/c1-20-3-14-29(36(20)2)31(40)35-24-10-13-28(27(32)19-24)33-22-6-8-23(9-7-22)34-30(39)21-4-11-25(12-5-21)37-17-15-26(38)16-18-37/h3-14,19,26,33,38H,15-18H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyYFFMGLUSANIOLA-UHFFFAOYSA-N
XLogP5.68
TPSA98.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-fluoro-4-[2-fluoro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide
CID 67112864
N-[4-(4-amino-2-fluoroanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67112608
N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide
CID 67687656
N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide
CID 154283380
N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67114493
N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1,2,5-trimethylpyrrole-3-carboxamide
CID 67114185
N-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)benzamide
CID 111331512
N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide
CID 67114265
N-[4-(4-aminoanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67112995
N-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 141334534
N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide
CID 67113193
2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
CID 162190177

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide (CID 67113275) is N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide is Cc1ccc(C(=O)Nc2ccc(Nc3ccc(NC(=O)c4ccc(N5CCC(O)CC5)cc4)cc3)c(F)c2)n1C.
What is the InChIKey of N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide?
The InChIKey is YFFMGLUSANIOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O3/c1-20-3-14-29(36(20)2)31(40)35-24-10-13-28(27(32)19-24)33-22-6-8-23(9-7-22)34-30(39)21-4-11-25(12-5-21)37-17-15-26(38)16-18-37/h3-14,19,26,33,38H,15-18H2,1-2H3,(H,34,39)(H,35,40).
What are the key properties of N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide?
N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 5.68, 7 rotatable bonds, 4 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]-1,5-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 67113275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).