2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid

C28H31FN4O3 — CID 24872878

IUPAC2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CC(CNc3ccccn3)C2)cc1)C(=O)O
InChIInChI=1S/C28H31FN4O3/c1-3-21-14-22(29)12-18(2)26(21)27(34)32-24(28(35)36)13-19-7-9-23(10-8-19)33-16-20(17-33)15-31-25-6-4-5-11-30-25/h4-12,14,20,24H,3,13,15-17H2,1-2H3,(H,30,31)(H,32,34)(H,35,36)
InChIKeyQSFVTIVSPBJZEG-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.07
Rot. Bonds10

About 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid (PubChem CID 24872878) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid
PubChem CID24872878
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CC(CNc3ccccn3)C2)cc1)C(=O)O
InChIInChI=1S/C28H31FN4O3/c1-3-21-14-22(29)12-18(2)26(21)27(34)32-24(28(35)36)13-19-7-9-23(10-8-19)33-16-20(17-33)15-31-25-6-4-5-11-30-25/h4-12,14,20,24H,3,13,15-17H2,1-2H3,(H,30,31)(H,32,34)(H,35,36)
InChIKeyQSFVTIVSPBJZEG-UHFFFAOYSA-N
XLogP4.07
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid (CID 24872878) is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CC(CNc3ccccn3)C2)cc1)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid?
The InChIKey is QSFVTIVSPBJZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-3-21-14-22(29)12-18(2)26(21)27(34)32-24(28(35)36)13-19-7-9-23(10-8-19)33-16-20(17-33)15-31-25-6-4-5-11-30-25/h4-12,14,20,24H,3,13,15-17H2,1-2H3,(H,30,31)(H,32,34)(H,35,36).
What are the key properties of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid?
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid has a molecular weight of 490.58 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 24872878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).