1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid

C30H28F3N5O4 — CID 90162590

About 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid

1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 90162590) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid
• PubChem CID: 90162590
• Molecular Formula: C30H28F3N5O4
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.21
• IUPAC Name: 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid
• SMILES: CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(=O)O)cc2C(C)C)ccc1F
• InChI: InChI=1S/C30H28F3N5O4/c1-16(2)26-14-25(30(41)42)37-38(26)15-27(39)36-24(11-17-9-19(31)13-20(32)10-17)28-21(5-4-8-35-28)18-6-7-23(33)22(12-18)29(40)34-3/h4-10,12-14,16,24H,11,15H2,1-3H3,(H,34,40)(H,36,39)(H,41,42)/t24-/m0/s1
• InChIKey: RGFCZRGVRKLWEM-DEOSSOPVSA-N
• XLogP: 4.64
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid?

The IUPAC name of 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid (CID 90162590) is 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid?

The canonical SMILES for 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(=O)O)cc2C(C)C)ccc1F.

What is the InChIKey of 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid?

The InChIKey is RGFCZRGVRKLWEM-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c1-16(2)26-14-25(30(41)42)37-38(26)15-27(39)36-24(11-17-9-19(31)13-20(32)10-17)28-21(5-4-8-35-28)18-6-7-23(33)22(12-18)29(40)34-3/h4-10,12-14,16,24H,11,15H2,1-3H3,(H,34,40)(H,36,39)(H,41,42)/t24-/m0/s1.

What are the key properties of 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid?

1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 579.58 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 90162590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).