12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one

C31H26ClF3N6O2 — CID 175503837

IUPAC12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
SMILESCN1C(=O)C2c3c1cccc3N(c1ncccc1C(F)(F)F)CCC2N1CCc2c(nn(Cc3ccccc3)c2Cl)C1=O
InChIInChI=1S/C31H26ClF3N6O2/c1-38-21-10-5-11-22-24(21)25(29(38)42)23(13-16-39(22)28-20(31(33,34)35)9-6-14-36-28)40-15-12-19-26(30(40)43)37-41(27(19)32)17-18-7-3-2-4-8-18/h2-11,14,23,25H,12-13,15-17H2,1H3
InChIKeyFAZDTNUDGDSNPZ-UHFFFAOYSA-N
MW607.04 g/mol
LogP5.67
Rot. Bonds4

About 12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one

12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one (PubChem CID 175503837) has the molecular formula C31H26ClF3N6O2 and a molecular weight of 607.04 g/mol. Its IUPAC name is 12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one.

Molecular Properties

Compound Name12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
PubChem CID175503837
Molecular FormulaC31H26ClF3N6O2
Molecular Weight607.04 g/mol
Exact Mass606.18
IUPAC Name12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
SMILESCN1C(=O)C2c3c1cccc3N(c1ncccc1C(F)(F)F)CCC2N1CCc2c(nn(Cc3ccccc3)c2Cl)C1=O
InChIInChI=1S/C31H26ClF3N6O2/c1-38-21-10-5-11-22-24(21)25(29(38)42)23(13-16-39(22)28-20(31(33,34)35)9-6-14-36-28)40-15-12-19-26(30(40)43)37-41(27(19)32)17-18-7-3-2-4-8-18/h2-11,14,23,25H,12-13,15-17H2,1H3
InChIKeyFAZDTNUDGDSNPZ-UHFFFAOYSA-N
XLogP5.67
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.04
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
The IUPAC name of 12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one (CID 175503837) is 12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one.
What is the SMILES notation for 12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
The canonical SMILES for 12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one is CN1C(=O)C2c3c1cccc3N(c1ncccc1C(F)(F)F)CCC2N1CCc2c(nn(Cc3ccccc3)c2Cl)C1=O.
What is the InChIKey of 12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
The InChIKey is FAZDTNUDGDSNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N6O2/c1-38-21-10-5-11-22-24(21)25(29(38)42)23(13-16-39(22)28-20(31(33,34)35)9-6-14-36-28)40-15-12-19-26(30(40)43)37-41(27(19)32)17-18-7-3-2-4-8-18/h2-11,14,23,25H,12-13,15-17H2,1H3.
What are the key properties of 12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one has a molecular weight of 607.04 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one is sourced from PubChem (CID 175503837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).