3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid

C21H13ClF3N5O3 — CID 135156247

IUPAC3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid
SMILESCc1c(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc(C(=O)O)c1Cl
InChIInChI=1S/C21H13ClF3N5O3/c1-10-14(8-27-17(16(10)22)20(32)33)29-19(31)13-7-28-30(18(13)21(23,24)25)15-9-26-6-11-4-2-3-5-12(11)15/h2-9H,1H3,(H,29,31)(H,32,33)
InChIKeyGPZKOQLUXCQWIL-UHFFFAOYSA-N
MW475.81 g/mol
LogP4.75
Rot. Bonds4

About 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid

3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid (PubChem CID 135156247) has the molecular formula C21H13ClF3N5O3 and a molecular weight of 475.81 g/mol. Its IUPAC name is 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid
PubChem CID135156247
Molecular FormulaC21H13ClF3N5O3
Molecular Weight475.81 g/mol
Exact Mass475.07
IUPAC Name3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid
SMILESCc1c(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc(C(=O)O)c1Cl
InChIInChI=1S/C21H13ClF3N5O3/c1-10-14(8-27-17(16(10)22)20(32)33)29-19(31)13-7-28-30(18(13)21(23,24)25)15-9-26-6-11-4-2-3-5-12(11)15/h2-9H,1H3,(H,29,31)(H,32,33)
InChIKeyGPZKOQLUXCQWIL-UHFFFAOYSA-N
XLogP4.75
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.81
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid (CID 135156247) is 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid is Cc1c(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc(C(=O)O)c1Cl.
What is the InChIKey of 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid?
The InChIKey is GPZKOQLUXCQWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O3/c1-10-14(8-27-17(16(10)22)20(32)33)29-19(31)13-7-28-30(18(13)21(23,24)25)15-9-26-6-11-4-2-3-5-12(11)15/h2-9H,1H3,(H,29,31)(H,32,33).
What are the key properties of 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid?
3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid has a molecular weight of 475.81 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 135156247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).