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

C29H30ClN5O3 — CID 69008797

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

2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid (PubChem CID 69008797) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid
• PubChem CID: 69008797
• Molecular Formula: C29H30ClN5O3
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.20
• IUPAC Name: 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid
• SMILES: CCc1cc(Cl)cc(C)c1C(=O)NC(Cc1ccc(-n2ccc(CNc3cc(C)ccn3)n2)cc1)C(=O)O
• InChI: InChI=1S/C29H30ClN5O3/c1-4-21-16-22(30)14-19(3)27(21)28(36)33-25(29(37)38)15-20-5-7-24(8-6-20)35-12-10-23(34-35)17-32-26-13-18(2)9-11-31-26/h5-14,16,25H,4,15,17H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)
• InChIKey: QRBPXWGKFWZDJU-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 109.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid (CID 69008797) is 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid.

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

The canonical SMILES for 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid is CCc1cc(Cl)cc(C)c1C(=O)NC(Cc1ccc(-n2ccc(CNc3cc(C)ccn3)n2)cc1)C(=O)O.

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

The InChIKey is QRBPXWGKFWZDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-4-21-16-22(30)14-19(3)27(21)28(36)33-25(29(37)38)15-20-5-7-24(8-6-20)35-12-10-23(34-35)17-32-26-13-18(2)9-11-31-26/h5-14,16,25H,4,15,17H2,1-3H3,(H,31,32)(H,33,36)(H,37,38).

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

2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid has a molecular weight of 532.04 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 69008797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).