N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide

C30H30F3N5O — CID 143132982

IUPACN-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
SMILESCc1c(CN2CCCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1
InChIInChI=1S/C30H30F3N5O/c1-22-25(21-36-15-6-16-37(18-17-36)27-10-5-9-26(20-27)30(31,32)33)19-28(23-7-3-2-4-8-23)38(22)35-29(39)24-11-13-34-14-12-24/h2-5,7-14,19-20H,6,15-18,21H2,1H3,(H,35,39)
InChIKeyXOUJJLFWXAUHPJ-UHFFFAOYSA-N
MW533.60 g/mol
LogP5.97
Rot. Bonds6

About N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide

N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide (PubChem CID 143132982) has the molecular formula C30H30F3N5O and a molecular weight of 533.60 g/mol. Its IUPAC name is N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
PubChem CID143132982
Molecular FormulaC30H30F3N5O
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC NameN-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
SMILESCc1c(CN2CCCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1
InChIInChI=1S/C30H30F3N5O/c1-22-25(21-36-15-6-16-37(18-17-36)27-10-5-9-26(20-27)30(31,32)33)19-28(23-7-3-2-4-8-23)38(22)35-29(39)24-11-13-34-14-12-24/h2-5,7-14,19-20H,6,15-18,21H2,1H3,(H,35,39)
InChIKeyXOUJJLFWXAUHPJ-UHFFFAOYSA-N
XLogP5.97
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-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-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide
CID 3011402
3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
CID 91269374
1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 10322750
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine
CID 1277305
N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053857
2-[5-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrol-3-yl]pyridine-4-carboxamide
CID 141224306
1-[(2,5-dimethylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 791479
(4-pyridin-4-ylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 9048304
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 55656252
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199208

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide (CID 143132982) is N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide is Cc1c(CN2CCCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1.
What is the InChIKey of N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?
The InChIKey is XOUJJLFWXAUHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O/c1-22-25(21-36-15-6-16-37(18-17-36)27-10-5-9-26(20-27)30(31,32)33)19-28(23-7-3-2-4-8-23)38(22)35-29(39)24-11-13-34-14-12-24/h2-5,7-14,19-20H,6,15-18,21H2,1H3,(H,35,39).
What are the key properties of N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?
N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide has a molecular weight of 533.60 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 143132982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).