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

C25H29F4N5 — CID 134458798

IUPAC1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)F
InChIInChI=1S/C25H29F4N5/c1-16-11-21-20(7-8-23-22(21)12-30-32-23)24(34(16)15-25(27,28)29)17-3-5-18(6-4-17)31-19-13-33(14-19)10-2-9-26/h3-8,12,16,19,24,31H,2,9-11,13-15H2,1H3,(H,30,32)/t16-,24-/m1/s1
InChIKeyRDIWNJDCZLGDOS-VOIUYBSRSA-N
MW475.53 g/mol
LogP4.92
Rot. Bonds7

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

1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine (PubChem CID 134458798) has the molecular formula C25H29F4N5 and a molecular weight of 475.53 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine.

Molecular Properties

Compound Name1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine
PubChem CID134458798
Molecular FormulaC25H29F4N5
Molecular Weight475.53 g/mol
Exact Mass475.24
IUPAC Name1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)F
InChIInChI=1S/C25H29F4N5/c1-16-11-21-20(7-8-23-22(21)12-30-32-23)24(34(16)15-25(27,28)29)17-3-5-18(6-4-17)31-19-13-33(14-19)10-2-9-26/h3-8,12,16,19,24,31H,2,9-11,13-15H2,1H3,(H,30,32)/t16-,24-/m1/s1
InChIKeyRDIWNJDCZLGDOS-VOIUYBSRSA-N
XLogP4.92
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 134453506
N-[4-[(8R)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 139374273
(3R)-N-[3,5-dichloro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 164855363
N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine
CID 134477456
6-[(6S,8R)-5-fluoro-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 162647586
1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 162567665
N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)-3-methylazetidin-3-amine
CID 162383696
(6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 162663818
N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1R,3R)-3-methyl-6-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine
CID 146265491
5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine
CID 134453554
N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1S,3S)-3-methyl-6-(1H-pyrazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine
CID 146265475
2,2-difluoro-3-[(6S,8R)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
CID 134453558

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine?
The IUPAC name of 1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine (CID 134458798) is 1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine.
What is the SMILES notation for 1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine?
The canonical SMILES for 1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)F.
What is the InChIKey of 1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine?
The InChIKey is RDIWNJDCZLGDOS-VOIUYBSRSA-N. The full InChI is InChI=1S/C25H29F4N5/c1-16-11-21-20(7-8-23-22(21)12-30-32-23)24(34(16)15-25(27,28)29)17-3-5-18(6-4-17)31-19-13-33(14-19)10-2-9-26/h3-8,12,16,19,24,31H,2,9-11,13-15H2,1H3,(H,30,32)/t16-,24-/m1/s1.
What are the key properties of 1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine?
1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine has a molecular weight of 475.53 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine is sourced from PubChem (CID 134458798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).