3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C24H18ClF3N6O3S — CID 171903453

IUPAC3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCOc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(CC(F)F)c24)C(=O)N3CCC#N)c(Cl)cc1F
InChIInChI=1S/C24H18ClF3N6O3S/c1-37-18-5-13(14(25)6-15(18)26)19-7-16-22(38-19)23(35)34(24(36)32(16)4-2-3-29)17-10-30-8-12-9-31-33(21(12)17)11-20(27)28/h5-10,16,20,22H,2,4,11H2,1H3
InChIKeyLNGODDAALOVTBJ-UHFFFAOYSA-N
MW562.96 g/mol
LogP4.70
Rot. Bonds7

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903453) has the molecular formula C24H18ClF3N6O3S and a molecular weight of 562.96 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID171903453
Molecular FormulaC24H18ClF3N6O3S
Molecular Weight562.96 g/mol
Exact Mass562.08
IUPAC Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCOc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(CC(F)F)c24)C(=O)N3CCC#N)c(Cl)cc1F
InChIInChI=1S/C24H18ClF3N6O3S/c1-37-18-5-13(14(25)6-15(18)26)19-7-16-22(38-19)23(35)34(24(36)32(16)4-2-3-29)17-10-30-8-12-9-31-33(21(12)17)11-20(27)28/h5-10,16,20,22H,2,4,11H2,1H3
InChIKeyLNGODDAALOVTBJ-UHFFFAOYSA-N
XLogP4.70
TPSA104.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.96
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903453) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(CC(F)F)c24)C(=O)N3CCC#N)c(Cl)cc1F.
What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is LNGODDAALOVTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O3S/c1-37-18-5-13(14(25)6-15(18)26)19-7-16-22(38-19)23(35)34(24(36)32(16)4-2-3-29)17-10-30-8-12-9-31-33(21(12)17)11-20(27)28/h5-10,16,20,22H,2,4,11H2,1H3.
What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 562.96 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).