5-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

C24H26F6N6 — CID 134459061

IUPAC5-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
SMILESC[C@@H]1Cc2c(ccc3n[nH]c(F)c23)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C24H26F6N6/c1-13-7-17-16(3-4-19-20(17)23(27)34-33-19)22(36(13)12-24(28,29)30)21-18(26)8-14(9-31-21)32-15-10-35(11-15)6-2-5-25/h3-4,8-9,13,15,22,32H,2,5-7,10-12H2,1H3,(H,33,34)/t13-,22+/m1/s1
InChIKeyXFDBWZWHJOLNAF-DMZKTXOQSA-N
MW512.50 g/mol
LogP4.59
Rot. Bonds7

About 5-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

5-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 (PubChem CID 134459061) has the molecular formula C24H26F6N6 and a molecular weight of 512.50 g/mol. Its IUPAC name is 5-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.

Molecular Properties

Compound Name5-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
PubChem CID134459061
Molecular FormulaC24H26F6N6
Molecular Weight512.50 g/mol
Exact Mass512.21
IUPAC Name5-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
SMILESC[C@@H]1Cc2c(ccc3n[nH]c(F)c23)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C24H26F6N6/c1-13-7-17-16(3-4-19-20(17)23(27)34-33-19)22(36(13)12-24(28,29)30)21-18(26)8-14(9-31-21)32-15-10-35(11-15)6-2-5-25/h3-4,8-9,13,15,22,32H,2,5-7,10-12H2,1H3,(H,33,34)/t13-,22+/m1/s1
InChIKeyXFDBWZWHJOLNAF-DMZKTXOQSA-N
XLogP4.59
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-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?
The IUPAC name of 5-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 134459061) is 5-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.
What is the SMILES notation for 5-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?
The canonical SMILES for 5-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 is C[C@@H]1Cc2c(ccc3n[nH]c(F)c23)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)F.
What is the InChIKey of 5-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?
The InChIKey is XFDBWZWHJOLNAF-DMZKTXOQSA-N. The full InChI is InChI=1S/C24H26F6N6/c1-13-7-17-16(3-4-19-20(17)23(27)34-33-19)22(36(13)12-24(28,29)30)21-18(26)8-14(9-31-21)32-15-10-35(11-15)6-2-5-25/h3-4,8-9,13,15,22,32H,2,5-7,10-12H2,1H3,(H,33,34)/t13-,22+/m1/s1.
What are the key properties of 5-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?
5-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 has a molecular weight of 512.50 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-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 is sourced from PubChem (CID 134459061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).