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

C29H32ClF2N9O — CID 169254055

IUPAC9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2-c2ncn(C)n2)c2c(c1)c(=O)n(C)c1c2cnn1C1CCN(CC(F)F)CC1
InChIInChI=1S/C29H32ClF2N9O/c1-16-11-19(17(2)35-22-5-6-23(30)36-26(22)27-33-15-38(3)37-27)25-20(12-16)29(42)39(4)28-21(25)13-34-41(28)18-7-9-40(10-8-18)14-24(31)32/h5-6,11-13,15,17-18,24,35H,7-10,14H2,1-4H3
InChIKeyDNOFUPKSWIWPPG-UHFFFAOYSA-N
MW596.09 g/mol
LogP5.12
Rot. Bonds7

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

9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 169254055) has the molecular formula C29H32ClF2N9O and a molecular weight of 596.09 g/mol. Its IUPAC name is 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4,7-dimethylpyrazolo[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]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
PubChem CID169254055
Molecular FormulaC29H32ClF2N9O
Molecular Weight596.09 g/mol
Exact Mass595.24
IUPAC Name9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2-c2ncn(C)n2)c2c(c1)c(=O)n(C)c1c2cnn1C1CCN(CC(F)F)CC1
InChIInChI=1S/C29H32ClF2N9O/c1-16-11-19(17(2)35-22-5-6-23(30)36-26(22)27-33-15-38(3)37-27)25-20(12-16)29(42)39(4)28-21(25)13-34-41(28)18-7-9-40(10-8-18)14-24(31)32/h5-6,11-13,15,17-18,24,35H,7-10,14H2,1-4H3
InChIKeyDNOFUPKSWIWPPG-UHFFFAOYSA-N
XLogP5.12
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.09
LogP ≤ 55.12
H-Bond Donors ≤ 51
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]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4,7-dimethylpyrazolo[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]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (CID 169254055) is 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4,7-dimethylpyrazolo[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]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4,7-dimethylpyrazolo[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]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is Cc1cc(C(C)Nc2ccc(Cl)nc2-c2ncn(C)n2)c2c(c1)c(=O)n(C)c1c2cnn1C1CCN(CC(F)F)CC1.
What is the InChIKey of 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
The InChIKey is DNOFUPKSWIWPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N9O/c1-16-11-19(17(2)35-22-5-6-23(30)36-26(22)27-33-15-38(3)37-27)25-20(12-16)29(42)39(4)28-21(25)13-34-41(28)18-7-9-40(10-8-18)14-24(31)32/h5-6,11-13,15,17-18,24,35H,7-10,14H2,1-4H3.
What are the key properties of 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 596.09 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 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]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 169254055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).