3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid

C27H30N2O3 — CID 90214737

IUPAC3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(Nc2cnc(-c3cccc(OC4CC4)c3)c(C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C27H30N2O3/c1-16-11-22(26(30)31)25(23(12-16)27(3,4)5)29-19-13-17(2)24(28-15-19)18-7-6-8-21(14-18)32-20-9-10-20/h6-8,11-15,20,29H,9-10H2,1-5H3,(H,30,31)
InChIKeyFXBJFTWCPKYTOX-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.65
Rot. Bonds6

About 3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid

3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 90214737) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID90214737
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(Nc2cnc(-c3cccc(OC4CC4)c3)c(C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C27H30N2O3/c1-16-11-22(26(30)31)25(23(12-16)27(3,4)5)29-19-13-17(2)24(28-15-19)18-7-6-8-21(14-18)32-20-9-10-20/h6-8,11-15,20,29H,9-10H2,1-5H3,(H,30,31)
InChIKeyFXBJFTWCPKYTOX-UHFFFAOYSA-N
XLogP6.65
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid with MolForge

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Related Compounds

tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate
CID 142788115
4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid
CID 143761378
3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid
CID 114522408
benzoic acid;5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate
CID 162189350
2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 142788108
2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847512
5-(3-cyclopropyloxyphenyl)thiophene-2-carboxylic acid
CID 114522421
(5-methyl-6-phenyl-3-pyridinyl)carbamic acid
CID 174191032
2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 57479024
6-(3-cyclopropyloxyphenyl)-N-ethyl-5-methylpyrimidin-4-amine
CID 114523373
4-(3-cyclopropyloxyphenyl)-2-methylphenol
CID 114523617
ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate
CID 57479002

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of 3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (CID 90214737) is 3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is Cc1cc(C(=O)O)c(Nc2cnc(-c3cccc(OC4CC4)c3)c(C)c2)c(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is FXBJFTWCPKYTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-16-11-22(26(30)31)25(23(12-16)27(3,4)5)29-19-13-17(2)24(28-15-19)18-7-6-8-21(14-18)32-20-9-10-20/h6-8,11-15,20,29H,9-10H2,1-5H3,(H,30,31).
What are the key properties of 3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 430.55 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[[6-(3-cyclopropyloxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 90214737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).