ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate

C31H28ClN3O3 — CID 130202659

IUPACethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-c3ccccn3)cn2)cc1
InChIInChI=1S/C31H28ClN3O3/c1-2-38-31(37)21-8-12-24(13-9-21)35-30(36)27(17-20-6-7-20)29-15-10-22(19-34-29)26-18-23(32)11-14-25(26)28-5-3-4-16-33-28/h3-5,8-16,18-20,27H,2,6-7,17H2,1H3,(H,35,36)
InChIKeyXIIATRQSZPGPEU-UHFFFAOYSA-N
MW526.04 g/mol
LogP7.16
Rot. Bonds9

About ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate

ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate (PubChem CID 130202659) has the molecular formula C31H28ClN3O3 and a molecular weight of 526.04 g/mol. Its IUPAC name is ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate
PubChem CID130202659
Molecular FormulaC31H28ClN3O3
Molecular Weight526.04 g/mol
Exact Mass525.18
IUPAC Nameethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-c3ccccn3)cn2)cc1
InChIInChI=1S/C31H28ClN3O3/c1-2-38-31(37)21-8-12-24(13-9-21)35-30(36)27(17-20-6-7-20)29-15-10-22(19-34-29)26-18-23(32)11-14-25(26)28-5-3-4-16-33-28/h3-5,8-16,18-20,27H,2,6-7,17H2,1H3,(H,35,36)
InChIKeyXIIATRQSZPGPEU-UHFFFAOYSA-N
XLogP7.16
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoate
CID 102197724
tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate
CID 130202675
ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate
CID 102236679
ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate
CID 2964289
4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid
CID 144970043
ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate
CID 171679582
[4-chloro-2-[6-[2-cyclopropyl-1-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-3-pyridinyl]phenyl]carbamic acid
CID 130237803
ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate
CID 123132769
ethyl 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 5236390
N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide
CID 130210445
ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853
2-methyl-N-(4-pyridin-2-ylphenyl)propanamide
CID 110459868

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate (CID 130202659) is ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-c3ccccn3)cn2)cc1.
What is the InChIKey of ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate?
The InChIKey is XIIATRQSZPGPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O3/c1-2-38-31(37)21-8-12-24(13-9-21)35-30(36)27(17-20-6-7-20)29-15-10-22(19-34-29)26-18-23(32)11-14-25(26)28-5-3-4-16-33-28/h3-5,8-16,18-20,27H,2,6-7,17H2,1H3,(H,35,36).
What are the key properties of ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate?
ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate has a molecular weight of 526.04 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate is sourced from PubChem (CID 130202659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).