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

C20H12ClF4N7O2 — CID 59353436

IUPAC2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESNc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)O
InChIInChI=1S/C20H12ClF4N7O2/c21-13-6-10(1-2-14(13)22)29-19-28-8-12(9-5-11(18(33)34)16(26)27-7-9)17(30-19)32-4-3-15(31-32)20(23,24)25/h1-8H,(H2,26,27)(H,33,34)(H,28,29,30)
InChIKeyNYSILWKHCVUNKO-UHFFFAOYSA-N
MW493.81 g/mol
LogP4.56
Rot. Bonds5

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

2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353436) has the molecular formula C20H12ClF4N7O2 and a molecular weight of 493.81 g/mol. Its IUPAC name is 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353436
Molecular FormulaC20H12ClF4N7O2
Molecular Weight493.81 g/mol
Exact Mass493.07
IUPAC Name2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESNc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)O
InChIInChI=1S/C20H12ClF4N7O2/c21-13-6-10(1-2-14(13)22)29-19-28-8-12(9-5-11(18(33)34)16(26)27-7-9)17(30-19)32-4-3-15(31-32)20(23,24)25/h1-8H,(H2,26,27)(H,33,34)(H,28,29,30)
InChIKeyNYSILWKHCVUNKO-UHFFFAOYSA-N
XLogP4.56
TPSA131.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.81
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353436) is 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is Nc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is NYSILWKHCVUNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N7O2/c21-13-6-10(1-2-14(13)22)29-19-28-8-12(9-5-11(18(33)34)16(26)27-7-9)17(30-19)32-4-3-15(31-32)20(23,24)25/h1-8H,(H2,26,27)(H,33,34)(H,28,29,30).
What are the key properties of 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 493.81 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).