9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-7-methylpyrazolo[5,4-c]isoquinolin-5-one

C30H31ClF2N12O — CID 169253593

IUPAC9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-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)c1c2cnn1CCN1CCn2ncnc2C1
InChIInChI=1S/C30H31ClF2N12O/c1-17-10-19(18(2)38-22-4-5-23(31)39-27(22)28-35-16-41(3)40-28)26-20(11-17)30(46)43(13-24(32)33)29-21(26)12-36-45(29)9-7-42-6-8-44-25(14-42)34-15-37-44/h4-5,10-12,15-16,18,24,38H,6-9,13-14H2,1-3H3
InChIKeyOFCWPWCWSMMPCO-UHFFFAOYSA-N
MW649.11 g/mol
LogP4.05
Rot. Bonds9

About 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-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-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-7-methylpyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 169253593) has the molecular formula C30H31ClF2N12O and a molecular weight of 649.11 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-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-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-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-7-methylpyrazolo[5,4-c]isoquinolin-5-one
PubChem CID169253593
Molecular FormulaC30H31ClF2N12O
Molecular Weight649.11 g/mol
Exact Mass648.24
IUPAC Name9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-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)c1c2cnn1CCN1CCn2ncnc2C1
InChIInChI=1S/C30H31ClF2N12O/c1-17-10-19(18(2)38-22-4-5-23(31)39-27(22)28-35-16-41(3)40-28)26-20(11-17)30(46)43(13-24(32)33)29-21(26)12-36-45(29)9-7-42-6-8-44-25(14-42)34-15-37-44/h4-5,10-12,15-16,18,24,38H,6-9,13-14H2,1-3H3
InChIKeyOFCWPWCWSMMPCO-UHFFFAOYSA-N
XLogP4.05
TPSA129.40 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.11
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-7-methylpyrazolo[5,4-c]isoquinolin-5-one with MolForge

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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-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-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-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-7-methylpyrazolo[5,4-c]isoquinolin-5-one (CID 169253593) is 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-(2,2-difluoroethyl)-3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-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-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-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-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-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)c1c2cnn1CCN1CCn2ncnc2C1.
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-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-7-methylpyrazolo[5,4-c]isoquinolin-5-one?
The InChIKey is OFCWPWCWSMMPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N12O/c1-17-10-19(18(2)38-22-4-5-23(31)39-27(22)28-35-16-41(3)40-28)26-20(11-17)30(46)43(13-24(32)33)29-21(26)12-36-45(29)9-7-42-6-8-44-25(14-42)34-15-37-44/h4-5,10-12,15-16,18,24,38H,6-9,13-14H2,1-3H3.
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-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-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-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-7-methylpyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 649.11 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 13 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-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethyl]-7-methylpyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 169253593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).