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

C27H25ClF4N8O3 — CID 59353331

IUPAC5-[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
SMILESCc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cnc(NCCN2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C27H25ClF4N8O3/c1-15-10-22(27(30,31)32)38-40(15)24-19(14-35-26(37-24)36-17-2-3-21(29)20(28)12-17)16-11-18(25(41)42)23(34-13-16)33-4-5-39-6-8-43-9-7-39/h2-3,10-14H,4-9H2,1H3,(H,33,34)(H,41,42)(H,35,36,37)
InChIKeyKKZBHIHPWXMDGU-UHFFFAOYSA-N
MW621.00 g/mol
LogP5.03
Rot. Bonds9

About 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

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 (PubChem CID 59353331) has the molecular formula C27H25ClF4N8O3 and a molecular weight of 621.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID59353331
Molecular FormulaC27H25ClF4N8O3
Molecular Weight621.00 g/mol
Exact Mass620.17
IUPAC Name5-[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
SMILESCc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cnc(NCCN2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C27H25ClF4N8O3/c1-15-10-22(27(30,31)32)38-40(15)24-19(14-35-26(37-24)36-17-2-3-21(29)20(28)12-17)16-11-18(25(41)42)23(34-13-16)33-4-5-39-6-8-43-9-7-39/h2-3,10-14H,4-9H2,1H3,(H,33,34)(H,41,42)(H,35,36,37)
InChIKeyKKZBHIHPWXMDGU-UHFFFAOYSA-N
XLogP5.03
TPSA130.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cnc(NCCN2CCOCC2)c(C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is KKZBHIHPWXMDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF4N8O3/c1-15-10-22(27(30,31)32)38-40(15)24-19(14-35-26(37-24)36-17-2-3-21(29)20(28)12-17)16-11-18(25(41)42)23(34-13-16)33-4-5-39-6-8-43-9-7-39/h2-3,10-14H,4-9H2,1H3,(H,33,34)(H,41,42)(H,35,36,37).
What are the key properties of 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?
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 has a molecular weight of 621.00 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59353331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).