6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine

C25H31F3N6 — CID 134453542

IUPAC6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@](C)(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F
InChIInChI=1S/C25H31F3N6/c1-16-10-19-20-12-30-32-22(20)6-5-21(19)25(2,34(16)15-24(27)28)23-7-4-17(11-29-23)31-18-13-33(14-18)9-3-8-26/h4-7,11-12,16,18,24,31H,3,8-10,13-15H2,1-2H3,(H,30,32)/t16-,25+/m1/s1
InChIKeyRVVNCNQGXBSLJG-CPJLOUKISA-N
MW472.56 g/mol
LogP4.19
Rot. Bonds8

About 6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine

6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine (PubChem CID 134453542) has the molecular formula C25H31F3N6 and a molecular weight of 472.56 g/mol. Its IUPAC name is 6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine.

Molecular Properties

Compound Name6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
PubChem CID134453542
Molecular FormulaC25H31F3N6
Molecular Weight472.56 g/mol
Exact Mass472.26
IUPAC Name6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@](C)(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F
InChIInChI=1S/C25H31F3N6/c1-16-10-19-20-12-30-32-22(20)6-5-21(19)25(2,34(16)15-24(27)28)23-7-4-17(11-29-23)31-18-13-33(14-18)9-3-8-26/h4-7,11-12,16,18,24,31H,3,8-10,13-15H2,1-2H3,(H,30,32)/t16-,25+/m1/s1
InChIKeyRVVNCNQGXBSLJG-CPJLOUKISA-N
XLogP4.19
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine with MolForge

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Related Compounds

Camizestrant
CID 134453496
6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine
CID 134453448
4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1H-indazole
CID 71735206
N-(2-(2,5-difluorophenyl)-5-methylpyridin-4-yl)-1H-pyrazolo[4,3-b]pyridin-7-amine
CID 54671061
(3R)-1-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]piperidin-3-amine
CID 71254066
US10131663, Example 16
CID 134453497
US10131663, Example 29
CID 134453532
N-[1-(3-fluoropropyl)azetidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine
CID 134453535
2-fluoro-6-[(6S,8R)-1-fluoro-8-methyl-7-(2,2,2-trifluoroethyl)-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 134453540
6-[(6S,8S)-7-(2,2-difluoroethyl)-8-(difluoromethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 134453552
6-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 134453564
6-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 134453567

Frequently Asked Questions

What is the IUPAC name of 6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine?
The IUPAC name of 6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine (CID 134453542) is 6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine.
What is the SMILES notation for 6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine?
The canonical SMILES for 6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@](C)(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F.
What is the InChIKey of 6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine?
The InChIKey is RVVNCNQGXBSLJG-CPJLOUKISA-N. The full InChI is InChI=1S/C25H31F3N6/c1-16-10-19-20-12-30-32-22(20)6-5-21(19)25(2,34(16)15-24(27)28)23-7-4-17(11-29-23)31-18-13-33(14-18)9-3-8-26/h4-7,11-12,16,18,24,31H,3,8-10,13-15H2,1-2H3,(H,30,32)/t16-,25+/m1/s1.
What are the key properties of 6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine?
6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine has a molecular weight of 472.56 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine is sourced from PubChem (CID 134453542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).