1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine

C25H25F3N6O2 — CID 70166844

IUPAC1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine
SMILESCOc1ccc(Cn2nc(-c3cc(C(F)(F)F)ncn3)c3c(NC4CCOCC4)nc(C)cc32)cc1
InChIInChI=1S/C25H25F3N6O2/c1-15-11-20-22(24(31-15)32-17-7-9-36-10-8-17)23(19-12-21(25(26,27)28)30-14-29-19)33-34(20)13-16-3-5-18(35-2)6-4-16/h3-6,11-12,14,17H,7-10,13H2,1-2H3,(H,31,32)
InChIKeyYLEDZGCMQJGZEB-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.86
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine

1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine (PubChem CID 70166844) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine
PubChem CID70166844
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC Name1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine
SMILESCOc1ccc(Cn2nc(-c3cc(C(F)(F)F)ncn3)c3c(NC4CCOCC4)nc(C)cc32)cc1
InChIInChI=1S/C25H25F3N6O2/c1-15-11-20-22(24(31-15)32-17-7-9-36-10-8-17)23(19-12-21(25(26,27)28)30-14-29-19)33-34(20)13-16-3-5-18(35-2)6-4-16/h3-6,11-12,14,17H,7-10,13H2,1-2H3,(H,31,32)
InChIKeyYLEDZGCMQJGZEB-UHFFFAOYSA-N
XLogP4.86
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine (CID 70166844) is 1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine is COc1ccc(Cn2nc(-c3cc(C(F)(F)F)ncn3)c3c(NC4CCOCC4)nc(C)cc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine?
The InChIKey is YLEDZGCMQJGZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-15-11-20-22(24(31-15)32-17-7-9-36-10-8-17)23(19-12-21(25(26,27)28)30-14-29-19)33-34(20)13-16-3-5-18(35-2)6-4-16/h3-6,11-12,14,17H,7-10,13H2,1-2H3,(H,31,32).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine?
1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine has a molecular weight of 498.51 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-6-methyl-N-(oxan-4-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-4-amine is sourced from PubChem (CID 70166844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).