3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine

C27H29FN4O3 — CID 155007058

IUPAC3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine
SMILESCOc1cccc(Oc2ccc(-c3nn(C4CCC(C)CC4)c4c(OC)cnc(N)c34)cc2)c1F
InChIInChI=1S/C27H29FN4O3/c1-16-7-11-18(12-8-16)32-26-22(34-3)15-30-27(29)23(26)25(31-32)17-9-13-19(14-10-17)35-21-6-4-5-20(33-2)24(21)28/h4-6,9-10,13-16,18H,7-8,11-12H2,1-3H3,(H2,29,30)
InChIKeyYCKDOVRHXGHFHV-UHFFFAOYSA-N
MW476.55 g/mol
LogP6.38
Rot. Bonds6

About 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine

3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine (PubChem CID 155007058) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine
PubChem CID155007058
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine
SMILESCOc1cccc(Oc2ccc(-c3nn(C4CCC(C)CC4)c4c(OC)cnc(N)c34)cc2)c1F
InChIInChI=1S/C27H29FN4O3/c1-16-7-11-18(12-8-16)32-26-22(34-3)15-30-27(29)23(26)25(31-32)17-9-13-19(14-10-17)35-21-6-4-5-20(33-2)24(21)28/h4-6,9-10,13-16,18H,7-8,11-12H2,1-3H3,(H2,29,30)
InChIKeyYCKDOVRHXGHFHV-UHFFFAOYSA-N
XLogP6.38
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine?
The IUPAC name of 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine (CID 155007058) is 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine is COc1cccc(Oc2ccc(-c3nn(C4CCC(C)CC4)c4c(OC)cnc(N)c34)cc2)c1F.
What is the InChIKey of 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine?
The InChIKey is YCKDOVRHXGHFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-16-7-11-18(12-8-16)32-26-22(34-3)15-30-27(29)23(26)25(31-32)17-9-13-19(14-10-17)35-21-6-4-5-20(33-2)24(21)28/h4-6,9-10,13-16,18H,7-8,11-12H2,1-3H3,(H2,29,30).
What are the key properties of 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine?
3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine has a molecular weight of 476.55 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 155007058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).