5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine

C25H29F5N6 — CID 134453571

IUPAC5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CF
InChIInChI=1S/C25H29F5N6/c1-15-7-19-18(3-4-22-20(19)10-32-34-22)24(36(15)14-25(29,30)13-27)23-21(28)8-16(9-31-23)33-17-11-35(12-17)6-2-5-26/h3-4,8-10,15,17,24,33H,2,5-7,11-14H2,1H3,(H,32,34)/t15-,24+/m1/s1
InChIKeyGGSBMAVBGZRJPI-MYYSRTQBSA-N
MW508.54 g/mol
LogP4.49
Rot. Bonds9

About 5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine

5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine (PubChem CID 134453571) has the molecular formula C25H29F5N6 and a molecular weight of 508.54 g/mol. Its IUPAC name is 5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine.

Molecular Properties

Compound Name5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine
PubChem CID134453571
Molecular FormulaC25H29F5N6
Molecular Weight508.54 g/mol
Exact Mass508.24
IUPAC Name5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CF
InChIInChI=1S/C25H29F5N6/c1-15-7-19-18(3-4-22-20(19)10-32-34-22)24(36(15)14-25(29,30)13-27)23-21(28)8-16(9-31-23)33-17-11-35(12-17)6-2-5-26/h3-4,8-10,15,17,24,33H,2,5-7,11-14H2,1H3,(H,32,34)/t15-,24+/m1/s1
InChIKeyGGSBMAVBGZRJPI-MYYSRTQBSA-N
XLogP4.49
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine with MolForge

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Launch Full Analysis

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,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 134453542
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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine?
The IUPAC name of 5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine (CID 134453571) is 5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine.
What is the SMILES notation for 5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine?
The canonical SMILES for 5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CF.
What is the InChIKey of 5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine?
The InChIKey is GGSBMAVBGZRJPI-MYYSRTQBSA-N. The full InChI is InChI=1S/C25H29F5N6/c1-15-7-19-18(3-4-22-20(19)10-32-34-22)24(36(15)14-25(29,30)13-27)23-21(28)8-16(9-31-23)33-17-11-35(12-17)6-2-5-26/h3-4,8-10,15,17,24,33H,2,5-7,11-14H2,1H3,(H,32,34)/t15-,24+/m1/s1.
What are the key properties of 5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine?
5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine has a molecular weight of 508.54 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine is sourced from PubChem (CID 134453571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).