6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine

C25H31F3N6 — CID 134453572

IUPAC6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
SMILESCC1(C)Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F
InChIInChI=1S/C25H31F3N6/c1-25(2)10-19-18(5-7-21-20(19)12-30-32-21)24(34(25)15-23(27)28)22-6-4-16(11-29-22)31-17-13-33(14-17)9-3-8-26/h4-7,11-12,17,23-24,31H,3,8-10,13-15H2,1-2H3,(H,30,32)/t24-/m0/s1
InChIKeyNNKIFQRRDDJHKS-DEOSSOPVSA-N
MW472.56 g/mol
LogP4.40
Rot. Bonds8

About 6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine

6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine (PubChem CID 134453572) has the molecular formula C25H31F3N6 and a molecular weight of 472.56 g/mol. Its IUPAC name is 6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine.

Molecular Properties

Compound Name6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
PubChem CID134453572
Molecular FormulaC25H31F3N6
Molecular Weight472.56 g/mol
Exact Mass472.26
IUPAC Name6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
SMILESCC1(C)Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F
InChIInChI=1S/C25H31F3N6/c1-25(2)10-19-18(5-7-21-20(19)12-30-32-21)24(34(25)15-23(27)28)22-6-4-16(11-29-22)31-17-13-33(14-17)9-3-8-26/h4-7,11-12,17,23-24,31H,3,8-10,13-15H2,1-2H3,(H,30,32)/t24-/m0/s1
InChIKeyNNKIFQRRDDJHKS-DEOSSOPVSA-N
XLogP4.40
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-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 6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine?
The IUPAC name of 6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine (CID 134453572) is 6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine.
What is the SMILES notation for 6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine?
The canonical SMILES for 6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine is CC1(C)Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F.
What is the InChIKey of 6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine?
The InChIKey is NNKIFQRRDDJHKS-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31F3N6/c1-25(2)10-19-18(5-7-21-20(19)12-30-32-21)24(34(25)15-23(27)28)22-6-4-16(11-29-22)31-17-13-33(14-17)9-3-8-26/h4-7,11-12,17,23-24,31H,3,8-10,13-15H2,1-2H3,(H,30,32)/t24-/m0/s1.
What are the key properties of 6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine?
6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine has a molecular weight of 472.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine is sourced from PubChem (CID 134453572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).