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

C21H13ClF3N5O3 — CID 134610342

IUPACmethyl 3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C21H13ClF3N5O3/c1-33-20(32)17-14(22)8-11(9-27-17)29-19(31)13-10-28-30(18(13)21(23,24)25)16-6-2-5-15-12(16)4-3-7-26-15/h2-10H,1H3,(H,29,31)
InChIKeyYONCCBNWTUORRG-UHFFFAOYSA-N
MW475.81 g/mol
LogP4.53
Rot. Bonds4

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

methyl 3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 134610342) has the molecular formula C21H13ClF3N5O3 and a molecular weight of 475.81 g/mol. Its IUPAC name is methyl 3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
PubChem CID134610342
Molecular FormulaC21H13ClF3N5O3
Molecular Weight475.81 g/mol
Exact Mass475.07
IUPAC Namemethyl 3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C21H13ClF3N5O3/c1-33-20(32)17-14(22)8-11(9-27-17)29-19(31)13-10-28-30(18(13)21(23,24)25)16-6-2-5-15-12(16)4-3-7-26-15/h2-10H,1H3,(H,29,31)
InChIKeyYONCCBNWTUORRG-UHFFFAOYSA-N
XLogP4.53
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.81
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate (CID 134610342) is methyl 3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate is COC(=O)c1ncc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is YONCCBNWTUORRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O3/c1-33-20(32)17-14(22)8-11(9-27-17)29-19(31)13-10-28-30(18(13)21(23,24)25)16-6-2-5-15-12(16)4-3-7-26-15/h2-10H,1H3,(H,29,31).
What are the key properties of methyl 3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
methyl 3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 475.81 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 134610342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).