2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid

C24H23N3O3 — CID 46847426

IUPAC2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cnc(-c3cccc(C(=O)NC4CC4)c3)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C24H23N3O3/c1-14-6-9-21(20(10-14)24(29)30)26-19-11-15(2)22(25-13-19)16-4-3-5-17(12-16)23(28)27-18-7-8-18/h3-6,9-13,18,26H,7-8H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyNZDDUWSODQICAK-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.70
Rot. Bonds6

About 2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid

2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 46847426) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID46847426
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cnc(-c3cccc(C(=O)NC4CC4)c3)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C24H23N3O3/c1-14-6-9-21(20(10-14)24(29)30)26-19-11-15(2)22(25-13-19)16-4-3-5-17(12-16)23(28)27-18-7-8-18/h3-6,9-13,18,26H,7-8H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyNZDDUWSODQICAK-UHFFFAOYSA-N
XLogP4.70
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
3-(4-Phenylbutanoylamino)pyridine-4-carboxylic acid
CID 64394751
2-{3-[4-(1H-pyrrol-2-yl)phenyl]propanamido}benzoic acid
CID 24741306
(3aS,4R,9bR)-4-(pyridin-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 1203912
3-[2-[1-[[4-(Aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11576157
2-Amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11619799
2-[2-[(1S,2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]pyridine-3-carboxylic acid
CID 132055344
3-Methyl-4-[(pyridin-3-ylmethyl)-amino]-benzoic acid
CID 6472108
Anthranilic acid, N-nicotinoyl-
CID 201533
2-(4-((4-Tert-butylphenyl)carbamoyl)phenyl)nicotinic acid
CID 44416759
(S)-4-(1-(1-(pyridin-3-ylmethyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 53318618

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (CID 46847426) is 2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is Cc1ccc(Nc2cnc(-c3cccc(C(=O)NC4CC4)c3)c(C)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is NZDDUWSODQICAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-14-6-9-21(20(10-14)24(29)30)26-19-11-15(2)22(25-13-19)16-4-3-5-17(12-16)23(28)27-18-7-8-18/h3-6,9-13,18,26H,7-8H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 401.47 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-(cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 46847426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).