3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide

C25H15ClF4N4O — CID 25152856

IUPAC3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C25H15ClF4N4O/c1-12-2-4-15(33-24(35)18-7-14(25(28,29)30)8-20(26)22(18)27)9-17(12)13-3-5-16-19-10-31-11-32-23(19)34-21(16)6-13/h2-11H,1H3,(H,33,35)(H,31,32,34)
InChIKeyNAVKFLYHODABPD-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-7-yl)phenyl]-5-(trifluoromethyl)benzamide

3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 25152856) 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-7-yl)phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
PubChem CID25152856
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-7-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C25H15ClF4N4O/c1-12-2-4-15(33-24(35)18-7-14(25(28,29)30)8-20(26)22(18)27)9-17(12)13-3-5-16-19-10-31-11-32-23(19)34-21(16)6-13/h2-11H,1H3,(H,33,35)(H,31,32,34)
InChIKeyNAVKFLYHODABPD-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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide (CID 25152856) is 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-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-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1-c1ccc2c(c1)[nH]c1ncncc12.
What is the InChIKey of 3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is NAVKFLYHODABPD-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)9-17(12)13-3-5-16-19-10-31-11-32-23(19)34-21(16)6-13/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-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
3-chloro-2-fluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-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-7-yl)phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25152856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).