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

C30H28FN3O4 — CID 155379411

IUPAC2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CC(=O)O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C30H28FN3O4/c1-17-21(20-13-25(31)24(15-32)28(14-20)38-3)6-4-7-22(17)23-8-5-9-26(18(23)2)34-30(37)27-11-10-19(16-33-27)12-29(35)36/h4-11,13-14,16H,12,15,32H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyMVUXOIPDQJCGIG-UHFFFAOYSA-N
MW513.57 g/mol
LogP5.52
Rot. Bonds8

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

2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetic acid (PubChem CID 155379411) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetic acid
PubChem CID155379411
Molecular FormulaC30H28FN3O4
Molecular Weight513.57 g/mol
Exact Mass513.21
IUPAC Name2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CC(=O)O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C30H28FN3O4/c1-17-21(20-13-25(31)24(15-32)28(14-20)38-3)6-4-7-22(17)23-8-5-9-26(18(23)2)34-30(37)27-11-10-19(16-33-27)12-29(35)36/h4-11,13-14,16H,12,15,32H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyMVUXOIPDQJCGIG-UHFFFAOYSA-N
XLogP5.52
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

Hydroxyethylamine-based inhibitor 16d
CID 6539270
(3-Phenoxybenzoylamino)benzoic acid deriv., 24b
CID 11464013
2-[5-[2-(3-Methoxyphenyl)ethanoylamino]-2-Oxidanyl-Phenyl]pyridine-4-Carboxylic Acid
CID 135567042
4-{[7-({[3-(Aminomethyl)-5-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-N-methylpyridine-2-carboxamide
CID 23585320
Phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
CID 72546279
Butan-2-yl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022575
Ethyl 6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022576
Methyl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022577
Propan-2-yl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022580
Ethyl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022595
Ethyl 3-hydroxy-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022623
HIF-1 inhibitor-1
CID 139600307

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetic acid (CID 155379411) is 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CC(=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]-3-pyridinyl]acetic acid?
The InChIKey is MVUXOIPDQJCGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-17-21(20-13-25(31)24(15-32)28(14-20)38-3)6-4-7-22(17)23-8-5-9-26(18(23)2)34-30(37)27-11-10-19(16-33-27)12-29(35)36/h4-11,13-14,16H,12,15,32H2,1-3H3,(H,34,37)(H,35,36).
What are the key properties of 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetic acid?
2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetic acid has a molecular weight of 513.57 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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]-3-pyridinyl]acetic acid is sourced from PubChem (CID 155379411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).