N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide

C18H11ClF3N5O — CID 171805321

IUPACN-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)c1ncnc(Cl)c1n2CC(F)(F)F)c1ccncc1
InChIInChI=1S/C18H11ClF3N5O/c19-16-15-14(24-9-25-16)12-7-11(26-17(28)10-3-5-23-6-4-10)1-2-13(12)27(15)8-18(20,21)22/h1-7,9H,8H2,(H,26,28)
InChIKeyJRLWJYKXWAUGKA-UHFFFAOYSA-N
MW405.77 g/mol
LogP4.45
Rot. Bonds3

About N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide

N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide (PubChem CID 171805321) has the molecular formula C18H11ClF3N5O and a molecular weight of 405.77 g/mol. Its IUPAC name is N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide
PubChem CID171805321
Molecular FormulaC18H11ClF3N5O
Molecular Weight405.77 g/mol
Exact Mass405.06
IUPAC NameN-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)c1ncnc(Cl)c1n2CC(F)(F)F)c1ccncc1
InChIInChI=1S/C18H11ClF3N5O/c19-16-15-14(24-9-25-16)12-7-11(26-17(28)10-3-5-23-6-4-10)1-2-13(12)27(15)8-18(20,21)22/h1-7,9H,8H2,(H,26,28)
InChIKeyJRLWJYKXWAUGKA-UHFFFAOYSA-N
XLogP4.45
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.77
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-3-fluorophenyl)pyridine-4-carboxamide
CID 47228006
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CID 60526034
N-(3-chloro-4-ethoxyphenyl)pyridine-4-carboxamide
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N-(1-methylbenzimidazol-5-yl)-4-(trifluoromethyl)benzamide
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N-(3-chloro-4-methylphenyl)pyridine-4-carboxamide;hydrochloride
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N-(2-tert-butyl-4-pyridinyl)pyridine-4-carboxamide
CID 110444823
N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 2711308
N-(3,4-dibromophenyl)pyridine-4-carboxamide
CID 4139948
N-(3-fluoro-4-hydroxyphenyl)pyridine-4-carboxamide
CID 64780099
4-(pyridine-4-carbonylamino)pyridine-2-carboxylic acid
CID 63651530
N-(1,3-benzoxazol-5-yl)pyridine-4-carboxamide
CID 110728684
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CID 61295455

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide?
The IUPAC name of N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide (CID 171805321) is N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide is O=C(Nc1ccc2c(c1)c1ncnc(Cl)c1n2CC(F)(F)F)c1ccncc1.
What is the InChIKey of N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide?
The InChIKey is JRLWJYKXWAUGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5O/c19-16-15-14(24-9-25-16)12-7-11(26-17(28)10-3-5-23-6-4-10)1-2-13(12)27(15)8-18(20,21)22/h1-7,9H,8H2,(H,26,28).
What are the key properties of N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide?
N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide has a molecular weight of 405.77 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide is sourced from PubChem (CID 171805321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).