3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide

C31H29F3N6O — CID 25153897

IUPAC3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCC(N(C)C)C3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C31H29F3N6O/c1-18-4-6-22(14-26(18)19-5-7-25-27-15-35-17-36-29(27)38-28(25)12-19)37-30(41)20-10-21(31(32,33)34)13-24(11-20)40-9-8-23(16-40)39(2)3/h4-7,10-15,17,23H,8-9,16H2,1-3H3,(H,37,41)(H,35,36,38)
InChIKeyCHAFUKNLFMCAJR-UHFFFAOYSA-N
MW558.61 g/mol
LogP6.50
Rot. Bonds5

About 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide

3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 25153897) has the molecular formula C31H29F3N6O and a molecular weight of 558.61 g/mol. Its IUPAC name is 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
PubChem CID25153897
Molecular FormulaC31H29F3N6O
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC Name3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCC(N(C)C)C3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C31H29F3N6O/c1-18-4-6-22(14-26(18)19-5-7-25-27-15-35-17-36-29(27)38-28(25)12-19)37-30(41)20-10-21(31(32,33)34)13-24(11-20)40-9-8-23(16-40)39(2)3/h4-7,10-15,17,23H,8-9,16H2,1-3H3,(H,37,41)(H,35,36,38)
InChIKeyCHAFUKNLFMCAJR-UHFFFAOYSA-N
XLogP6.50
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 25153485
1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 157374386
4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 25152646
2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 87761144
3-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-[4-methyl-3-(7-methyl-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 59268297
3-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
CID 90408857
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide
CID 58866428
ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 46234241
3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 166658116
N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366573
N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 162600455
N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide
CID 66551224

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide (CID 25153897) is 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(N3CCC(N(C)C)C3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12.
What is the InChIKey of 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is CHAFUKNLFMCAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O/c1-18-4-6-22(14-26(18)19-5-7-25-27-15-35-17-36-29(27)38-28(25)12-19)37-30(41)20-10-21(31(32,33)34)13-24(11-20)40-9-8-23(16-40)39(2)3/h4-7,10-15,17,23H,8-9,16H2,1-3H3,(H,37,41)(H,35,36,38).
What are the key properties of 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 558.61 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25153897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).