3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

C27H24ClFN4O6 — CID 23820153

IUPAC3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(Cl)nc3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H24ClFN4O6/c1-39-20-4-2-3-17(13-20)26(37)32-11-12-33(27(38)18-7-10-22(28)30-15-18)25(32)24(36)31-21(14-23(34)35)16-5-8-19(29)9-6-16/h2-10,13,15,21,25H,11-12,14H2,1H3,(H,31,36)(H,34,35)
InChIKeyNCZINDSIODWOIW-UHFFFAOYSA-N
MW554.96 g/mol
LogP3.14
Rot. Bonds8

About 3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23820153) has the molecular formula C27H24ClFN4O6 and a molecular weight of 554.96 g/mol. Its IUPAC name is 3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23820153
Molecular FormulaC27H24ClFN4O6
Molecular Weight554.96 g/mol
Exact Mass554.14
IUPAC Name3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(Cl)nc3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H24ClFN4O6/c1-39-20-4-2-3-17(13-20)26(37)32-11-12-33(27(38)18-7-10-22(28)30-15-18)25(32)24(36)31-21(14-23(34)35)16-5-8-19(29)9-6-16/h2-10,13,15,21,25H,11-12,14H2,1H3,(H,31,36)(H,34,35)
InChIKeyNCZINDSIODWOIW-UHFFFAOYSA-N
XLogP3.14
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.96
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23854577
3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23932819
3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23931507
3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
CID 23851237
3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23791708
3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23736865
(6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
CID 16671311
(6-chloro-3-pyridinyl)-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]methanone
CID 134803037
3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid
CID 58143451
3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23996956
3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23963753
3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23826161

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23820153) is 3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is COc1cccc(C(=O)N2CCN(C(=O)c3ccc(Cl)nc3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is NCZINDSIODWOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O6/c1-39-20-4-2-3-17(13-20)26(37)32-11-12-33(27(38)18-7-10-22(28)30-15-18)25(32)24(36)31-21(14-23(34)35)16-5-8-19(29)9-6-16/h2-10,13,15,21,25H,11-12,14H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 554.96 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23820153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).