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

C26H29F6N5 — CID 162383696

IUPACN-[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
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(NC3(C)CN(CCCF)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C26H29F6N5/c1-15-8-18-17(4-5-22-19(18)11-33-35-22)24(37(15)14-26(30,31)32)23-20(28)9-16(10-21(23)29)34-25(2)12-36(13-25)7-3-6-27/h4-5,9-11,15,24,34H,3,6-8,12-14H2,1-2H3,(H,33,35)/t15-,24+/m1/s1
InChIKeyLFTQYAASFDVPQP-MYYSRTQBSA-N
MW525.54 g/mol
LogP5.59
Rot. Bonds7

About 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

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 (PubChem CID 162383696) has the molecular formula C26H29F6N5 and a molecular weight of 525.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID162383696
Molecular FormulaC26H29F6N5
Molecular Weight525.54 g/mol
Exact Mass525.23
IUPAC NameN-[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
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(NC3(C)CN(CCCF)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C26H29F6N5/c1-15-8-18-17(4-5-22-19(18)11-33-35-22)24(37(15)14-26(30,31)32)23-20(28)9-16(10-21(23)29)34-25(2)12-36(13-25)7-3-6-27/h4-5,9-11,15,24,34H,3,6-8,12-14H2,1-2H3,(H,33,35)/t15-,24+/m1/s1
InChIKeyLFTQYAASFDVPQP-MYYSRTQBSA-N
XLogP5.59
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(NC3(C)CN(CCCF)C3)cc2F)N1CC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is LFTQYAASFDVPQP-MYYSRTQBSA-N. The full InChI is InChI=1S/C26H29F6N5/c1-15-8-18-17(4-5-22-19(18)11-33-35-22)24(37(15)14-26(30,31)32)23-20(28)9-16(10-21(23)29)34-25(2)12-36(13-25)7-3-6-27/h4-5,9-11,15,24,34H,3,6-8,12-14H2,1-2H3,(H,33,35)/t15-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 525.54 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162383696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).