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

C26H23ClF4N8O3 — CID 59353817

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-morpholin-4-ylethylamino)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1NCCN1CCOCC1
InChIInChI=1S/C26H23ClF4N8O3/c27-19-12-16(1-2-20(19)28)35-25-34-14-18(23(36-25)39-5-3-21(37-39)26(29,30)31)15-11-17(24(40)41)22(33-13-15)32-4-6-38-7-9-42-10-8-38/h1-3,5,11-14H,4,6-10H2,(H,32,33)(H,40,41)(H,34,35,36)
InChIKeyBUWJVUPZIVREHQ-UHFFFAOYSA-N
MW606.97 g/mol
LogP4.72
Rot. Bonds9

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

5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-morpholin-4-ylethylamino)pyridine-3-carboxylic acid (PubChem CID 59353817) has the molecular formula C26H23ClF4N8O3 and a molecular weight of 606.97 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-morpholin-4-ylethylamino)pyridine-3-carboxylic acid
PubChem CID59353817
Molecular FormulaC26H23ClF4N8O3
Molecular Weight606.97 g/mol
Exact Mass606.15
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-morpholin-4-ylethylamino)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1NCCN1CCOCC1
InChIInChI=1S/C26H23ClF4N8O3/c27-19-12-16(1-2-20(19)28)35-25-34-14-18(23(36-25)39-5-3-21(37-39)26(29,30)31)15-11-17(24(40)41)22(33-13-15)32-4-6-38-7-9-42-10-8-38/h1-3,5,11-14H,4,6-10H2,(H,32,33)(H,40,41)(H,34,35,36)
InChIKeyBUWJVUPZIVREHQ-UHFFFAOYSA-N
XLogP4.72
TPSA130.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.97
LogP ≤ 54.72
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-[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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-morpholin-4-ylethylamino)pyridine-3-carboxylic acid (CID 59353817) is 5-[2-(3-chloro-4-fluoroanilino)-4-[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-[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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-morpholin-4-ylethylamino)pyridine-3-carboxylic acid is O=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1NCCN1CCOCC1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-morpholin-4-ylethylamino)pyridine-3-carboxylic acid?
The InChIKey is BUWJVUPZIVREHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF4N8O3/c27-19-12-16(1-2-20(19)28)35-25-34-14-18(23(36-25)39-5-3-21(37-39)26(29,30)31)15-11-17(24(40)41)22(33-13-15)32-4-6-38-7-9-42-10-8-38/h1-3,5,11-14H,4,6-10H2,(H,32,33)(H,40,41)(H,34,35,36).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-morpholin-4-ylethylamino)pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-morpholin-4-ylethylamino)pyridine-3-carboxylic acid has a molecular weight of 606.97 g/mol, XLogP of 4.72, 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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-morpholin-4-ylethylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 59353817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).