(6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

C24H28F3N5O — CID 134453525

IUPAC(6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(OC3CN(CCCF)C3)cn2)N1CC(F)F
InChIInChI=1S/C24H28F3N5O/c1-15-9-19-18(4-6-21-20(19)11-29-30-21)24(32(15)14-23(26)27)22-5-3-16(10-28-22)33-17-12-31(13-17)8-2-7-25/h3-6,10-11,15,17,23-24H,2,7-9,12-14H2,1H3,(H,29,30)/t15-,24+/m1/s1
InChIKeyMULJMOFCKZZSRK-MYYSRTQBSA-N
MW459.52 g/mol
LogP3.98
Rot. Bonds8

About (6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

(6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (PubChem CID 134453525) has the molecular formula C24H28F3N5O and a molecular weight of 459.52 g/mol. Its IUPAC name is (6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.

Molecular Properties

Compound Name(6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
PubChem CID134453525
Molecular FormulaC24H28F3N5O
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name(6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(OC3CN(CCCF)C3)cn2)N1CC(F)F
InChIInChI=1S/C24H28F3N5O/c1-15-9-19-18(4-6-21-20(19)11-29-30-21)24(32(15)14-23(26)27)22-5-3-16(10-28-22)33-17-12-31(13-17)8-2-7-25/h3-6,10-11,15,17,23-24H,2,7-9,12-14H2,1H3,(H,29,30)/t15-,24+/m1/s1
InChIKeyMULJMOFCKZZSRK-MYYSRTQBSA-N
XLogP3.98
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The IUPAC name of (6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (CID 134453525) is (6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.
What is the SMILES notation for (6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The canonical SMILES for (6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(OC3CN(CCCF)C3)cn2)N1CC(F)F.
What is the InChIKey of (6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The InChIKey is MULJMOFCKZZSRK-MYYSRTQBSA-N. The full InChI is InChI=1S/C24H28F3N5O/c1-15-9-19-18(4-6-21-20(19)11-29-30-21)24(32(15)14-23(26)27)22-5-3-16(10-28-22)33-17-12-31(13-17)8-2-7-25/h3-6,10-11,15,17,23-24H,2,7-9,12-14H2,1H3,(H,29,30)/t15-,24+/m1/s1.
What are the key properties of (6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
(6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline has a molecular weight of 459.52 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-7-(2,2-difluoroethyl)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 134453525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).