5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid

C24H21F2NO3 — CID 157360633

IUPAC5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid
SMILESCCOc1cccc(-c2cc(F)c(Cc3ncc(C4CC4)cc3C(=O)O)cc2F)c1
InChIInChI=1S/C24H21F2NO3/c1-2-30-18-5-3-4-15(8-18)19-12-21(25)16(10-22(19)26)11-23-20(24(28)29)9-17(13-27-23)14-6-7-14/h3-5,8-10,12-14H,2,6-7,11H2,1H3,(H,28,29)
InChIKeyBIPDIGIMCAEVHC-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.59
Rot. Bonds7

About 5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid

5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid (PubChem CID 157360633) has the molecular formula C24H21F2NO3 and a molecular weight of 409.43 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid
PubChem CID157360633
Molecular FormulaC24H21F2NO3
Molecular Weight409.43 g/mol
Exact Mass409.15
IUPAC Name5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid
SMILESCCOc1cccc(-c2cc(F)c(Cc3ncc(C4CC4)cc3C(=O)O)cc2F)c1
InChIInChI=1S/C24H21F2NO3/c1-2-30-18-5-3-4-15(8-18)19-12-21(25)16(10-22(19)26)11-23-20(24(28)29)9-17(13-27-23)14-6-7-14/h3-5,8-10,12-14H,2,6-7,11H2,1H3,(H,28,29)
InChIKeyBIPDIGIMCAEVHC-UHFFFAOYSA-N
XLogP5.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-{3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoic acid
CID 11261037
2-(4-{3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}phenyl)acetic acid
CID 16090329
5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223
5-(2-(2-(Benzyloxy)-5-(trifluoromethyl)phenyl)cyclopent-1-enyl)nicotinic acid
CID 21112865
8-Fluoro-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967790
5-(2-(2-(4-Fluorobenzyloxy)-5-chlorophenyl)cyclopent-1-enyl)-2-methylnicotinic acid
CID 44430775
4-[1-({[5-Fluoro-2-(4-fluorophenoxy)pyridin-3-YL]carbonyl}amino)propyl]benzoic acid
CID 58905313
4-[(1S)-1-({[5-Fluoro-2-(4-fluorophenoxy)pyridin-3-YL]carbonyl}amino)ethyl]benzoic acid
CID 58905345
4-[1-({[5-Fluoro-2-(4-fluorophenoxy)pyridin-3-YL]carbonyl}amino)-1-methylethyl]benzoic acid
CID 58905379
(2S,3R)-3-cyclopropyl-3-[3-[[(7R)-3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid
CID 118145020
(2S,3R)-3-cyclopropyl-3-[3-[[(7R)-3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid
CID 118145140
(2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118637996

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid (CID 157360633) is 5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid is CCOc1cccc(-c2cc(F)c(Cc3ncc(C4CC4)cc3C(=O)O)cc2F)c1.
What is the InChIKey of 5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid?
The InChIKey is BIPDIGIMCAEVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO3/c1-2-30-18-5-3-4-15(8-18)19-12-21(25)16(10-22(19)26)11-23-20(24(28)29)9-17(13-27-23)14-6-7-14/h3-5,8-10,12-14H,2,6-7,11H2,1H3,(H,28,29).
What are the key properties of 5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid?
5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid has a molecular weight of 409.43 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[4-(3-ethoxyphenyl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 157360633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).