3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide

C21H14ClF3N6O3 — CID 156601135

IUPAC3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide
SMILESCNC(=O)c1ncc(NC(=O)c2cnn(C3=CC=CC4C(=O)N=CC=C34)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C21H14ClF3N6O3/c1-26-20(34)16-14(22)7-10(8-28-16)30-19(33)13-9-29-31(17(13)21(23,24)25)15-4-2-3-12-11(15)5-6-27-18(12)32/h2-9,12H,1H3,(H,26,34)(H,30,33)
InChIKeyGUKITBSNIZSVKT-UHFFFAOYSA-N
MW490.83 g/mol
LogP3.13
Rot. Bonds4

About 3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide

3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 156601135) has the molecular formula C21H14ClF3N6O3 and a molecular weight of 490.83 g/mol. Its IUPAC name is 3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide
PubChem CID156601135
Molecular FormulaC21H14ClF3N6O3
Molecular Weight490.83 g/mol
Exact Mass490.08
IUPAC Name3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide
SMILESCNC(=O)c1ncc(NC(=O)c2cnn(C3=CC=CC4C(=O)N=CC=C34)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C21H14ClF3N6O3/c1-26-20(34)16-14(22)7-10(8-28-16)30-19(33)13-9-29-31(17(13)21(23,24)25)15-4-2-3-12-11(15)5-6-27-18(12)32/h2-9,12H,1H3,(H,26,34)(H,30,33)
InChIKeyGUKITBSNIZSVKT-UHFFFAOYSA-N
XLogP3.13
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.83
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide (CID 156601135) is 3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide is CNC(=O)c1ncc(NC(=O)c2cnn(C3=CC=CC4C(=O)N=CC=C34)c2C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is GUKITBSNIZSVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O3/c1-26-20(34)16-14(22)7-10(8-28-16)30-19(33)13-9-29-31(17(13)21(23,24)25)15-4-2-3-12-11(15)5-6-27-18(12)32/h2-9,12H,1H3,(H,26,34)(H,30,33).
What are the key properties of 3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide?
3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 490.83 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-5-[[1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 156601135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).