4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid

C40H23Cl2F8N13O3 — CID 160930808

IUPAC4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid
SMILESNC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1.O=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1
InChIInChI=1S/C20H12ClF4N7O.C20H11ClF4N6O2/c21-13-8-11(1-2-14(13)22)29-19-28-9-12(10-3-5-27-15(7-10)17(26)33)18(30-19)32-6-4-16(31-32)20(23,24)25;21-13-8-11(1-2-14(13)22)28-19-27-9-12(10-3-5-26-15(7-10)18(32)33)17(29-19)31-6-4-16(30-31)20(23,24)25/h1-9H,(H2,26,33)(H,28,29,30);1-9H,(H,32,33)(H,27,28,29)
InChIKeySTFXOZDWRWIGDB-UHFFFAOYSA-N
MW956.60 g/mol
LogP9.36
Rot. Bonds10

About 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid

4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid (PubChem CID 160930808) has the molecular formula C40H23Cl2F8N13O3 and a molecular weight of 956.60 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid
PubChem CID160930808
Molecular FormulaC40H23Cl2F8N13O3
Molecular Weight956.60 g/mol
Exact Mass955.13
IUPAC Name4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid
SMILESNC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1.O=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1
InChIInChI=1S/C20H12ClF4N7O.C20H11ClF4N6O2/c21-13-8-11(1-2-14(13)22)29-19-28-9-12(10-3-5-27-15(7-10)17(26)33)18(30-19)32-6-4-16(31-32)20(23,24)25;21-13-8-11(1-2-14(13)22)28-19-27-9-12(10-3-5-26-15(7-10)18(32)33)17(29-19)31-6-4-16(30-31)20(23,24)25/h1-9H,(H2,26,33)(H,28,29,30);1-9H,(H,32,33)(H,27,28,29)
InChIKeySTFXOZDWRWIGDB-UHFFFAOYSA-N
XLogP9.36
TPSA217.43 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.60
LogP ≤ 59.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

US10030027, Example 143B
CID 129242937
5-[3-[6-Carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-pyridinyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
CID 167013215
methyl 4-{2-[(3-chloro-4-fluorophenyl)amino]-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}pyridine-2-carboxylate
CID 59353276
5-[2-(3-Chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid
CID 59353295
5-[2-(3-Chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-morpholin-4-ylethylamino)pyridine-3-carboxylic acid
CID 59353331
5-[2-(3-Chloro-4-fluoroanilino)-4-(2-pyrazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353355
2-Amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353436
5-(2-(3-chloro-4-fluorophenylamino)-4-(3-(trifluoromethyl)-1H-pyrazol-1-yl)pyrimidin-5-yl)nicotinic acid
CID 59353533
5-[2-(3-Chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-morpholin-4-ylethylamino)pyridine-3-carboxylic acid
CID 59353817
5-[2-(3-Chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354116
3-(2-(3-chloro-4-fluorophenylamino)-4-(3-(trifluoromethyl)-1H-pyrazol-1-yl)pyrimidin-5-yl)benzoic acid
CID 59354125
4-{2-[(3-chloro-4-fluorophenyl)amino]-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}pyridine-2-carboxylic acid
CID 59354184

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid (CID 160930808) is 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid is NC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1.O=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1.
What is the InChIKey of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?
The InChIKey is STFXOZDWRWIGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N7O.C20H11ClF4N6O2/c21-13-8-11(1-2-14(13)22)29-19-28-9-12(10-3-5-27-15(7-10)17(26)33)18(30-19)32-6-4-16(31-32)20(23,24)25;21-13-8-11(1-2-14(13)22)28-19-27-9-12(10-3-5-26-15(7-10)18(32)33)17(29-19)31-6-4-16(30-31)20(23,24)25/h1-9H,(H2,26,33)(H,28,29,30);1-9H,(H,32,33)(H,27,28,29).
What are the key properties of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid has a molecular weight of 956.60 g/mol, XLogP of 9.36, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 160930808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).