N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide

C33H31F3N6O — CID 148738726

IUPACN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide
SMILESCN1CCN(Cc2cc(NC(=O)c3cccc(Nc4cc(-c5ccncc5)nc5c4C=CC5)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H31F3N6O/c1-41-12-14-42(15-13-41)21-22-16-25(33(34,35)36)19-27(17-22)39-32(43)24-4-2-5-26(18-24)38-31-20-30(23-8-10-37-11-9-23)40-29-7-3-6-28(29)31/h2-6,8-11,16-20H,7,12-15,21H2,1H3,(H,38,40)(H,39,43)
InChIKeyOCKOACPEXFPDBY-UHFFFAOYSA-N
MW584.65 g/mol
LogP6.47
Rot. Bonds7

About N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide

N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide (PubChem CID 148738726) has the molecular formula C33H31F3N6O and a molecular weight of 584.65 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide
PubChem CID148738726
Molecular FormulaC33H31F3N6O
Molecular Weight584.65 g/mol
Exact Mass584.25
IUPAC NameN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide
SMILESCN1CCN(Cc2cc(NC(=O)c3cccc(Nc4cc(-c5ccncc5)nc5c4C=CC5)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H31F3N6O/c1-41-12-14-42(15-13-41)21-22-16-25(33(34,35)36)19-27(17-22)39-32(43)24-4-2-5-26(18-24)38-31-20-30(23-8-10-37-11-9-23)40-29-7-3-6-28(29)31/h2-6,8-11,16-20H,7,12-15,21H2,1H3,(H,38,40)(H,39,43)
InChIKeyOCKOACPEXFPDBY-UHFFFAOYSA-N
XLogP6.47
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Lgh-447
CID 44814409
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N-(2-aminophenyl)-4-(3-fluoro-5-{[4-(propan-2-yl)piperazin-1-yl]methyl}pyridin-2-yl)benzamide
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N-(2-aminophenyl)-4-{5-[(4-ethylpiperazin-1-yl)methyl]-3-methylpyridin-2-yl}benzamide
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n-(2-Aminophenyl)-4-{5-[(4-ethylpiperazin-1-yl)methyl]-3-fluoropyridin-2-yl}benzamide
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CID 9801260
3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 24894053
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 46179491
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-ylethynyl)benzamide
CID 49797851
N-(4-((1R,3S)-3-aminocyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
CID 59226389
(S)-3-amino-N-(4-(3-aminopiperidin-1-yl)pyridin-3-yl)-6-(2-fluorophenyl)picolinamide
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N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 68187480

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide?
The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide (CID 148738726) is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide.
What is the SMILES notation for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide?
The canonical SMILES for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide is CN1CCN(Cc2cc(NC(=O)c3cccc(Nc4cc(-c5ccncc5)nc5c4C=CC5)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide?
The InChIKey is OCKOACPEXFPDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O/c1-41-12-14-42(15-13-41)21-22-16-25(33(34,35)36)19-27(17-22)39-32(43)24-4-2-5-26(18-24)38-31-20-30(23-8-10-37-11-9-23)40-29-7-3-6-28(29)31/h2-6,8-11,16-20H,7,12-15,21H2,1H3,(H,38,40)(H,39,43).
What are the key properties of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide?
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide has a molecular weight of 584.65 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide is sourced from PubChem (CID 148738726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).