3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide

C25H15ClF4N4O — CID 25153901

IUPAC3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1-c1ccc2[nH]c3ncncc3c2c1
InChIInChI=1S/C25H15ClF4N4O/c1-12-2-4-15(33-24(35)18-7-14(25(28,29)30)8-20(26)22(18)27)9-16(12)13-3-5-21-17(6-13)19-10-31-11-32-23(19)34-21/h2-11H,1H3,(H,33,35)(H,31,32,34)
InChIKeyVKENYCFYTZZDGB-UHFFFAOYSA-N
MW498.87 g/mol
LogP7.15
Rot. Bonds3

About 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide

3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 25153901) has the molecular formula C25H15ClF4N4O and a molecular weight of 498.87 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide
PubChem CID25153901
Molecular FormulaC25H15ClF4N4O
Molecular Weight498.87 g/mol
Exact Mass498.09
IUPAC Name3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1-c1ccc2[nH]c3ncncc3c2c1
InChIInChI=1S/C25H15ClF4N4O/c1-12-2-4-15(33-24(35)18-7-14(25(28,29)30)8-20(26)22(18)27)9-16(12)13-3-5-21-17(6-13)19-10-31-11-32-23(19)34-21/h2-11H,1H3,(H,33,35)(H,31,32,34)
InChIKeyVKENYCFYTZZDGB-UHFFFAOYSA-N
XLogP7.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.87
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide 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

Thz1
CID 73602827
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)butanoylamino]benzamide
CID 119081415
3-(2-aminoquinazolin-6-yl)-4-chloro-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 11683692
N-(4-chloro-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086102
1-(4-fluoro-3-(trifluoromethyl)phenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350808
1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351031
4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 145962765
2-amino-5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide
CID 153307444
2-[(2-{[4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)-2-(trifluoromethyl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218596
4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 155569566
4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide
CID 10401837
N-(4-chloro-2-methyl-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086103

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide (CID 25153901) is 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1-c1ccc2[nH]c3ncncc3c2c1.
What is the InChIKey of 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is VKENYCFYTZZDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF4N4O/c1-12-2-4-15(33-24(35)18-7-14(25(28,29)30)8-20(26)22(18)27)9-16(12)13-3-5-21-17(6-13)19-10-31-11-32-23(19)34-21/h2-11H,1H3,(H,33,35)(H,31,32,34).
What are the key properties of 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide?
3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 498.87 g/mol, XLogP of 7.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-6-yl)phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25153901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).