2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol

C25H31F3N6O — CID 134453497

IUPAC2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)CO
InChIInChI=1S/C25H31F3N6O/c1-16-9-20-19(4-6-22-21(20)11-30-32-22)24(34(16)14-25(27,28)15-35)23-5-3-17(10-29-23)31-18-12-33(13-18)8-2-7-26/h3-6,10-11,16,18,24,31,35H,2,7-9,12-15H2,1H3,(H,30,32)/t16-,24+/m1/s1
InChIKeyMKAPFCBLWCECBI-GYCJOSAFSA-N
MW488.56 g/mol
LogP3.38
Rot. Bonds9

About 2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol

2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol (PubChem CID 134453497) has the molecular formula C25H31F3N6O and a molecular weight of 488.56 g/mol. Its IUPAC name is 2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
PubChem CID134453497
Molecular FormulaC25H31F3N6O
Molecular Weight488.56 g/mol
Exact Mass488.25
IUPAC Name2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)CO
InChIInChI=1S/C25H31F3N6O/c1-16-9-20-19(4-6-22-21(20)11-30-32-22)24(34(16)14-25(27,28)15-35)23-5-3-17(10-29-23)31-18-12-33(13-18)8-2-7-26/h3-6,10-11,16,18,24,31,35H,2,7-9,12-15H2,1H3,(H,30,32)/t16-,24+/m1/s1
InChIKeyMKAPFCBLWCECBI-GYCJOSAFSA-N
XLogP3.38
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol (CID 134453497) is 2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol?
The InChIKey is MKAPFCBLWCECBI-GYCJOSAFSA-N. The full InChI is InChI=1S/C25H31F3N6O/c1-16-9-20-19(4-6-22-21(20)11-30-32-22)24(34(16)14-25(27,28)15-35)23-5-3-17(10-29-23)31-18-12-33(13-18)8-2-7-26/h3-6,10-11,16,18,24,31,35H,2,7-9,12-15H2,1H3,(H,30,32)/t16-,24+/m1/s1.
What are the key properties of 2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol?
2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol has a molecular weight of 488.56 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol is sourced from PubChem (CID 134453497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).