N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine

C27H27F3N4O — CID 68778974

IUPACN-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine
SMILESCOc1ccc(Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c(NC4CCCCC4)nccc32)cc1
InChIInChI=1S/C27H27F3N4O/c1-35-22-13-7-18(8-14-22)17-34-23-15-16-31-26(32-21-5-3-2-4-6-21)24(23)25(33-34)19-9-11-20(12-10-19)27(28,29)30/h7-16,21H,2-6,17H2,1H3,(H,31,32)
InChIKeyKXGORRUKXGRLQB-UHFFFAOYSA-N
MW480.53 g/mol
LogP6.92
Rot. Bonds6

About N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine

N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine (PubChem CID 68778974) has the molecular formula C27H27F3N4O and a molecular weight of 480.53 g/mol. Its IUPAC name is N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine.

Molecular Properties

Compound NameN-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine
PubChem CID68778974
Molecular FormulaC27H27F3N4O
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC NameN-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine
SMILESCOc1ccc(Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c(NC4CCCCC4)nccc32)cc1
InChIInChI=1S/C27H27F3N4O/c1-35-22-13-7-18(8-14-22)17-34-23-15-16-31-26(32-21-5-3-2-4-6-21)24(23)25(33-34)19-9-11-20(12-10-19)27(28,29)30/h7-16,21H,2-6,17H2,1H3,(H,31,32)
InChIKeyKXGORRUKXGRLQB-UHFFFAOYSA-N
XLogP6.92
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine?
The IUPAC name of N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine (CID 68778974) is N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine.
What is the SMILES notation for N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine?
The canonical SMILES for N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine is COc1ccc(Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c(NC4CCCCC4)nccc32)cc1.
What is the InChIKey of N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine?
The InChIKey is KXGORRUKXGRLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O/c1-35-22-13-7-18(8-14-22)17-34-23-15-16-31-26(32-21-5-3-2-4-6-21)24(23)25(33-34)19-9-11-20(12-10-19)27(28,29)30/h7-16,21H,2-6,17H2,1H3,(H,31,32).
What are the key properties of N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine?
N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine has a molecular weight of 480.53 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-amine is sourced from PubChem (CID 68778974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).