methyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate

C21H13ClF3N5O4 — CID 134609995

IUPACmethyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)c2cnn(-c3cccc4c(=O)[nH]ccc34)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C21H13ClF3N5O4/c1-34-20(33)16-14(22)7-10(8-27-16)29-19(32)13-9-28-30(17(13)21(23,24)25)15-4-2-3-12-11(15)5-6-26-18(12)31/h2-9H,1H3,(H,26,31)(H,29,32)
InChIKeyWBGQQCPDPWJUTH-UHFFFAOYSA-N
MW491.81 g/mol
LogP3.82
Rot. Bonds4

About methyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate

methyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 134609995) has the molecular formula C21H13ClF3N5O4 and a molecular weight of 491.81 g/mol. Its IUPAC name is methyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
PubChem CID134609995
Molecular FormulaC21H13ClF3N5O4
Molecular Weight491.81 g/mol
Exact Mass491.06
IUPAC Namemethyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)c2cnn(-c3cccc4c(=O)[nH]ccc34)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C21H13ClF3N5O4/c1-34-20(33)16-14(22)7-10(8-27-16)29-19(32)13-9-28-30(17(13)21(23,24)25)15-4-2-3-12-11(15)5-6-26-18(12)31/h2-9H,1H3,(H,26,31)(H,29,32)
InChIKeyWBGQQCPDPWJUTH-UHFFFAOYSA-N
XLogP3.82
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.81
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate (CID 134609995) is methyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate is COC(=O)c1ncc(NC(=O)c2cnn(-c3cccc4c(=O)[nH]ccc34)c2C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is WBGQQCPDPWJUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O4/c1-34-20(33)16-14(22)7-10(8-27-16)29-19(32)13-9-28-30(17(13)21(23,24)25)15-4-2-3-12-11(15)5-6-26-18(12)31/h2-9H,1H3,(H,26,31)(H,29,32).
What are the key properties of methyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
methyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 491.81 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 134609995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).