2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide

C21H16ClF3N4O2 — CID 134278405

IUPAC2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
SMILESCn1ncc2c1C(NC(=O)c1ccccc1Cl)CCN2C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H16ClF3N4O2/c1-28-19-16(27-20(30)12-4-2-3-5-13(12)22)6-7-29(17(19)10-26-28)21(31)11-8-14(23)18(25)15(24)9-11/h2-5,8-10,16H,6-7H2,1H3,(H,27,30)
InChIKeyLYAPHFSPEOAWFQ-UHFFFAOYSA-N
MW448.83 g/mol
LogP4.01
Rot. Bonds3

About 2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide

2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide (PubChem CID 134278405) has the molecular formula C21H16ClF3N4O2 and a molecular weight of 448.83 g/mol. Its IUPAC name is 2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
PubChem CID134278405
Molecular FormulaC21H16ClF3N4O2
Molecular Weight448.83 g/mol
Exact Mass448.09
IUPAC Name2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
SMILESCn1ncc2c1C(NC(=O)c1ccccc1Cl)CCN2C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H16ClF3N4O2/c1-28-19-16(27-20(30)12-4-2-3-5-13(12)22)6-7-29(17(19)10-26-28)21(31)11-8-14(23)18(25)15(24)9-11/h2-5,8-10,16H,6-7H2,1H3,(H,27,30)
InChIKeyLYAPHFSPEOAWFQ-UHFFFAOYSA-N
XLogP4.01
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide (CID 134278405) is 2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide is Cn1ncc2c1C(NC(=O)c1ccccc1Cl)CCN2C(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide?
The InChIKey is LYAPHFSPEOAWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2/c1-28-19-16(27-20(30)12-4-2-3-5-13(12)22)6-7-29(17(19)10-26-28)21(31)11-8-14(23)18(25)15(24)9-11/h2-5,8-10,16H,6-7H2,1H3,(H,27,30).
What are the key properties of 2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide?
2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide has a molecular weight of 448.83 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-methyl-4-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide is sourced from PubChem (CID 134278405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).