1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C28H20F6N4O4 — CID 148926034

About 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 148926034) has the molecular formula C28H20F6N4O4 and a molecular weight of 590.48 g/mol. Its IUPAC name is 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 148926034
• Molecular Formula: C28H20F6N4O4
• Molecular Weight: 590.48 g/mol
• Exact Mass: 590.14
• IUPAC Name: 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(=O)O)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C28H20F6N4O4/c29-17-7-14(8-18(30)11-17)6-16(9-19(39)12-38-13-22(27(41)42)25(37-38)28(32,33)34)24-20(2-1-5-36-24)15-3-4-23(31)21(10-15)26(35)40/h1-5,7-8,10-11,13,16H,6,9,12H2,(H2,35,40)(H,41,42)/t16-/m1/s1
• InChIKey: PKZSDJQKZYLUDQ-MRXNPFEDSA-N
• XLogP: 5.16
• TPSA: 128.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.48
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 148926034) is 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(=O)O)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is PKZSDJQKZYLUDQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H20F6N4O4/c29-17-7-14(8-18(30)11-17)6-16(9-19(39)12-38-13-22(27(41)42)25(37-38)28(32,33)34)24-20(2-1-5-36-24)15-3-4-23(31)21(10-15)26(35)40/h1-5,7-8,10-11,13,16H,6,9,12H2,(H2,35,40)(H,41,42)/t16-/m1/s1.

What are the key properties of 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 590.48 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 148926034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).