3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C20H16F4N6O — CID 139543452

IUPAC3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCOc1c(F)cc(-c2n[nH]c3c2CN(c2ncc(C(F)(F)F)cn2)CC3)c2cc[nH]c12
InChIInChI=1S/C20H16F4N6O/c1-31-18-14(21)6-12(11-2-4-25-17(11)18)16-13-9-30(5-3-15(13)28-29-16)19-26-7-10(8-27-19)20(22,23)24/h2,4,6-8,25H,3,5,9H2,1H3,(H,28,29)
InChIKeyZXDYRKFLOKRUMC-UHFFFAOYSA-N
MW432.38 g/mol
LogP4.08
Rot. Bonds3

About 3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 139543452) has the molecular formula C20H16F4N6O and a molecular weight of 432.38 g/mol. Its IUPAC name is 3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID139543452
Molecular FormulaC20H16F4N6O
Molecular Weight432.38 g/mol
Exact Mass432.13
IUPAC Name3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCOc1c(F)cc(-c2n[nH]c3c2CN(c2ncc(C(F)(F)F)cn2)CC3)c2cc[nH]c12
InChIInChI=1S/C20H16F4N6O/c1-31-18-14(21)6-12(11-2-4-25-17(11)18)16-13-9-30(5-3-15(13)28-29-16)19-26-7-10(8-27-19)20(22,23)24/h2,4,6-8,25H,3,5,9H2,1H3,(H,28,29)
InChIKeyZXDYRKFLOKRUMC-UHFFFAOYSA-N
XLogP4.08
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-1H-pyrazolo[4,3-c]pyridine
CID 74223726
N-(2-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 66548650
2-[1-(difluoromethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 66548653
N-(2-methoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 68291375
N-[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine
CID 72725512
N-(2-(5-Methoxyisoindolin-2-yl)-5-methylpyrimidin-4-yl)-1H-indazol-5-amine
CID 118437234
3-(7-methoxy-1H-indazol-5-yl)-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine
CID 142401414
US10071079, Example 134
CID 132272038
US10071079, Example 160
CID 132272057
N-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine
CID 91669217
US10266548, Example 2-39-1
CID 71553966
N-[2-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 73386971

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 139543452) is 3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is COc1c(F)cc(-c2n[nH]c3c2CN(c2ncc(C(F)(F)F)cn2)CC3)c2cc[nH]c12.
What is the InChIKey of 3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is ZXDYRKFLOKRUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6O/c1-31-18-14(21)6-12(11-2-4-25-17(11)18)16-13-9-30(5-3-15(13)28-29-16)19-26-7-10(8-27-19)20(22,23)24/h2,4,6-8,25H,3,5,9H2,1H3,(H,28,29).
What are the key properties of 3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 432.38 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 139543452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).