2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate

C48H48N4O6 — CID 68734016

IUPAC2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC)c2)c(C2CC2)c1.COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C2CC2)c1
InChIInChI=1S/C25H26N2O3.C23H22N2O3/c1-4-30-25(28)22-12-16(2)8-11-23(22)27-19-14-21(17-9-10-17)24(26-15-19)18-6-5-7-20(13-18)29-3;1-14-6-9-21(20(10-14)23(26)27)25-17-12-19(15-7-8-15)22(24-13-17)16-4-3-5-18(11-16)28-2/h5-8,11-15,17,27H,4,9-10H2,1-3H3;3-6,9-13,15,25H,7-8H2,1-2H3,(H,26,27)
InChIKeyJRZFTEJSBDPEFQ-UHFFFAOYSA-N
MW776.93 g/mol
LogP11.25
Rot. Bonds13

About 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate

2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate (PubChem CID 68734016) has the molecular formula C48H48N4O6 and a molecular weight of 776.93 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Name2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate
PubChem CID68734016
Molecular FormulaC48H48N4O6
Molecular Weight776.93 g/mol
Exact Mass776.36
IUPAC Name2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC)c2)c(C2CC2)c1.COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C2CC2)c1
InChIInChI=1S/C25H26N2O3.C23H22N2O3/c1-4-30-25(28)22-12-16(2)8-11-23(22)27-19-14-21(17-9-10-17)24(26-15-19)18-6-5-7-20(13-18)29-3;1-14-6-9-21(20(10-14)23(26)27)25-17-12-19(15-7-8-15)22(24-13-17)16-4-3-5-18(11-16)28-2/h5-8,11-15,17,27H,4,9-10H2,1-3H3;3-6,9-13,15,25H,7-8H2,1-2H3,(H,26,27)
InChIKeyJRZFTEJSBDPEFQ-UHFFFAOYSA-N
XLogP11.25
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.93
LogP ≤ 511.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate?
The IUPAC name of 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate (CID 68734016) is 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate.
What is the SMILES notation for 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate?
The canonical SMILES for 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate is CCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC)c2)c(C2CC2)c1.COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C2CC2)c1.
What is the InChIKey of 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate?
The InChIKey is JRZFTEJSBDPEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3.C23H22N2O3/c1-4-30-25(28)22-12-16(2)8-11-23(22)27-19-14-21(17-9-10-17)24(26-15-19)18-6-5-7-20(13-18)29-3;1-14-6-9-21(20(10-14)23(26)27)25-17-12-19(15-7-8-15)22(24-13-17)16-4-3-5-18(11-16)28-2/h5-8,11-15,17,27H,4,9-10H2,1-3H3;3-6,9-13,15,25H,7-8H2,1-2H3,(H,26,27).
What are the key properties of 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate?
2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate has a molecular weight of 776.93 g/mol, XLogP of 11.25, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate is sourced from PubChem (CID 68734016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).