9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one

C25H25ClF2N8O2 — CID 170307173

IUPAC9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2-c2ncn(C)n2)c2c(c1)c(=O)n(CC(F)F)c1c2cnn1CCO
InChIInChI=1S/C25H25ClF2N8O2/c1-13-8-15(14(2)31-18-4-5-19(26)32-22(18)23-29-12-34(3)33-23)21-16(9-13)25(38)35(11-20(27)28)24-17(21)10-30-36(24)6-7-37/h4-5,8-10,12,14,20,31,37H,6-7,11H2,1-3H3
InChIKeyGWOUMGKXPOGBCT-UHFFFAOYSA-N
MW542.98 g/mol
LogP3.93
Rot. Bonds8

About 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one

9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 170307173) has the molecular formula C25H25ClF2N8O2 and a molecular weight of 542.98 g/mol. Its IUPAC name is 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one
PubChem CID170307173
Molecular FormulaC25H25ClF2N8O2
Molecular Weight542.98 g/mol
Exact Mass542.18
IUPAC Name9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2-c2ncn(C)n2)c2c(c1)c(=O)n(CC(F)F)c1c2cnn1CCO
InChIInChI=1S/C25H25ClF2N8O2/c1-13-8-15(14(2)31-18-4-5-19(26)32-22(18)23-29-12-34(3)33-23)21-16(9-13)25(38)35(11-20(27)28)24-17(21)10-30-36(24)6-7-37/h4-5,8-10,12,14,20,31,37H,6-7,11H2,1-3H3
InChIKeyGWOUMGKXPOGBCT-UHFFFAOYSA-N
XLogP3.93
TPSA115.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.98
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one?
The IUPAC name of 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one (CID 170307173) is 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one.
What is the SMILES notation for 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one?
The canonical SMILES for 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one is Cc1cc(C(C)Nc2ccc(Cl)nc2-c2ncn(C)n2)c2c(c1)c(=O)n(CC(F)F)c1c2cnn1CCO.
What is the InChIKey of 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one?
The InChIKey is GWOUMGKXPOGBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N8O2/c1-13-8-15(14(2)31-18-4-5-19(26)32-22(18)23-29-12-34(3)33-23)21-16(9-13)25(38)35(11-20(27)28)24-17(21)10-30-36(24)6-7-37/h4-5,8-10,12,14,20,31,37H,6-7,11H2,1-3H3.
What are the key properties of 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one?
9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 542.98 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methylpyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 170307173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).