4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid

C25H21ClF2N6O4 — CID 175046252

About 4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid

4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid (PubChem CID 175046252) has the molecular formula C25H21ClF2N6O4 and a molecular weight of 542.93 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid
• PubChem CID: 175046252
• Molecular Formula: C25H21ClF2N6O4
• Molecular Weight: 542.93 g/mol
• Exact Mass: 542.13
• IUPAC Name: 4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid
• SMILES: O=C(O)n1cc(C(c2ccc(Cl)c(F)c2)n2ccc(-c3nc(NC4CCOCC4)ncc3F)cc2=O)cn1
• InChI: InChI=1S/C25H21ClF2N6O4/c26-18-2-1-15(9-19(18)27)23(16-11-30-34(13-16)25(36)37)33-6-3-14(10-21(33)35)22-20(28)12-29-24(32-22)31-17-4-7-38-8-5-17/h1-3,6,9-13,17,23H,4-5,7-8H2,(H,36,37)(H,29,31,32)
• InChIKey: WREJRFYVFRYNHY-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 124.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.93
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid?

The IUPAC name of 4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid (CID 175046252) is 4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid.

What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid?

The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid is O=C(O)n1cc(C(c2ccc(Cl)c(F)c2)n2ccc(-c3nc(NC4CCOCC4)ncc3F)cc2=O)cn1.

What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid?

The InChIKey is WREJRFYVFRYNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N6O4/c26-18-2-1-15(9-19(18)27)23(16-11-30-34(13-16)25(36)37)33-6-3-14(10-21(33)35)22-20(28)12-29-24(32-22)31-17-4-7-38-8-5-17/h1-3,6,9-13,17,23H,4-5,7-8H2,(H,36,37)(H,29,31,32).

What are the key properties of 4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid?

4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid has a molecular weight of 542.93 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid is sourced from PubChem (CID 175046252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).