2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid

C31H29FN4O5 — CID 155379563

IUPAC2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)NCC(=O)O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C31H29FN4O5/c1-17-21(20-12-25(32)24(14-33)28(13-20)41-3)6-4-7-22(17)23-8-5-9-26(18(23)2)36-31(40)27-11-10-19(15-34-27)30(39)35-16-29(37)38/h4-13,15H,14,16,33H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)
InChIKeySAYDKFKVESVKQF-UHFFFAOYSA-N
MW556.59 g/mol
LogP4.71
Rot. Bonds9

About 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid

2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 155379563) has the molecular formula C31H29FN4O5 and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid
PubChem CID155379563
Molecular FormulaC31H29FN4O5
Molecular Weight556.59 g/mol
Exact Mass556.21
IUPAC Name2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)NCC(=O)O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C31H29FN4O5/c1-17-21(20-12-25(32)24(14-33)28(13-20)41-3)6-4-7-22(17)23-8-5-9-26(18(23)2)36-31(40)27-11-10-19(15-34-27)30(39)35-16-29(37)38/h4-13,15H,14,16,33H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)
InChIKeySAYDKFKVESVKQF-UHFFFAOYSA-N
XLogP4.71
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

Hydroxyethylamine-based inhibitor 16d
CID 6539270
2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide
CID 134823957
Hydroxyethylamine-based inhibitor 17d
CID 6539271
[({5-[4-(2-fluoro-5-{[(2-fluoro-5-methylphenyl)amino]carbonyl}phenoxy)pyridin-2-yl]-1H-pyrrol-3-yl}carbonyl)amino]acetic acid
CID 51001377
methyl [({5-[4-(2-fluoro-5-{[(2-fluoro-5-methylphenyl)amino]carbonyl}phenoxy)pyridin-2-yl]-1H-pyrrol-3-yl}carbonyl)amino]acetate
CID 51001378
N-(4-(4-methoxyphenyl)phenyl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide
CID 56653411
(3S)-3-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 60141088
(3S)-3-[[6-(2-fluoro-5-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 60141089
5-[[2-(4-Fluorophenoxy)-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845373
5-[[2-(4-Fluoro-2-methylphenoxy)-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845442
1-[[2-Fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 155288153
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide
CID 155288154

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid (CID 155379563) is 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)NCC(=O)O)cn4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is SAYDKFKVESVKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O5/c1-17-21(20-12-25(32)24(14-33)28(13-20)41-3)6-4-7-22(17)23-8-5-9-26(18(23)2)36-31(40)27-11-10-19(15-34-27)30(39)35-16-29(37)38/h4-13,15H,14,16,33H2,1-3H3,(H,35,39)(H,36,40)(H,37,38).
What are the key properties of 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid?
2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 556.59 g/mol, XLogP of 4.71, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 155379563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).