2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid

C29H30FN5O4 — CID 24874985

About 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid (PubChem CID 24874985) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid
• PubChem CID: 24874985
• Molecular Formula: C29H30FN5O4
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.23
• IUPAC Name: 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid
• SMILES: CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-n2cc(CNc3cc(OC)ccn3)cn2)cc1)C(=O)O
• InChI: InChI=1S/C29H30FN5O4/c1-4-21-13-22(30)11-18(2)27(21)28(36)34-25(29(37)38)12-19-5-7-23(8-6-19)35-17-20(16-33-35)15-32-26-14-24(39-3)9-10-31-26/h5-11,13-14,16-17,25H,4,12,15H2,1-3H3,(H,31,32)(H,34,36)(H,37,38)
• InChIKey: PYRKYTADJSMOSC-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid (CID 24874985) is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-n2cc(CNc3cc(OC)ccn3)cn2)cc1)C(=O)O.

What is the InChIKey of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid?

The InChIKey is PYRKYTADJSMOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-4-21-13-22(30)11-18(2)27(21)28(36)34-25(29(37)38)12-19-5-7-23(8-6-19)35-17-20(16-33-35)15-32-26-14-24(39-3)9-10-31-26/h5-11,13-14,16-17,25H,4,12,15H2,1-3H3,(H,31,32)(H,34,36)(H,37,38).

What are the key properties of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid?

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid has a molecular weight of 531.59 g/mol, XLogP of 4.32, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 24874985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).