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

C27H34F3N5O — CID 134453506

IUPACN-[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
SMILESCOc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(F)F
InChIInChI=1S/C27H34F3N5O/c1-17-11-22-20(7-8-24-23(22)13-31-33-24)26(35(17)16-27(2,29)30)21-6-5-18(12-25(21)36-3)32-19-14-34(15-19)10-4-9-28/h5-8,12-13,17,19,26,32H,4,9-11,14-16H2,1-3H3,(H,31,33)/t17-,26+/m1/s1
InChIKeyPPMFNADUOOVZPG-QUGAMOGWSA-N
MW501.60 g/mol
LogP5.02
Rot. Bonds9

About 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

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 (PubChem CID 134453506) has the molecular formula C27H34F3N5O and a molecular weight of 501.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID134453506
Molecular FormulaC27H34F3N5O
Molecular Weight501.60 g/mol
Exact Mass501.27
IUPAC NameN-[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
SMILESCOc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(F)F
InChIInChI=1S/C27H34F3N5O/c1-17-11-22-20(7-8-24-23(22)13-31-33-24)26(35(17)16-27(2,29)30)21-6-5-18(12-25(21)36-3)32-19-14-34(15-19)10-4-9-28/h5-8,12-13,17,19,26,32H,4,9-11,14-16H2,1-3H3,(H,31,33)/t17-,26+/m1/s1
InChIKeyPPMFNADUOOVZPG-QUGAMOGWSA-N
XLogP5.02
TPSA56.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(F)F.
What is the InChIKey of 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?
The InChIKey is PPMFNADUOOVZPG-QUGAMOGWSA-N. The full InChI is InChI=1S/C27H34F3N5O/c1-17-11-22-20(7-8-24-23(22)13-31-33-24)26(35(17)16-27(2,29)30)21-6-5-18(12-25(21)36-3)32-19-14-34(15-19)10-4-9-28/h5-8,12-13,17,19,26,32H,4,9-11,14-16H2,1-3H3,(H,31,33)/t17-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 501.60 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134453506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).