2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C34H31F2N3O4 — CID 146553125

IUPAC2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCc1nc2cccnc2c(C(=O)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)F)o2)c1C
InChIInChI=1S/C34H31F2N3O4/c1-20-21(2)38-27-9-6-16-37-30(27)29(20)32(40)39(19-26-14-15-28(43-26)31(35)36)18-22-10-12-23(13-11-22)24-7-5-8-25(17-24)34(3,4)33(41)42/h5-17,31H,18-19H2,1-4H3,(H,41,42)
InChIKeyLRLBILHKMHOJJW-UHFFFAOYSA-N
MW583.64 g/mol
LogP7.65
Rot. Bonds9

About 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 146553125) has the molecular formula C34H31F2N3O4 and a molecular weight of 583.64 g/mol. Its IUPAC name is 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID146553125
Molecular FormulaC34H31F2N3O4
Molecular Weight583.64 g/mol
Exact Mass583.23
IUPAC Name2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCc1nc2cccnc2c(C(=O)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)F)o2)c1C
InChIInChI=1S/C34H31F2N3O4/c1-20-21(2)38-27-9-6-16-37-30(27)29(20)32(40)39(19-26-14-15-28(43-26)31(35)36)18-22-10-12-23(13-11-22)24-7-5-8-25(17-24)34(3,4)33(41)42/h5-17,31H,18-19H2,1-4H3,(H,41,42)
InChIKeyLRLBILHKMHOJJW-UHFFFAOYSA-N
XLogP7.65
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-furan-2-yl]-benzoic acid
CID 10619546
6-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
CID 70688066
3-[[[(1R)-1-(5-methylfuran-2-yl)propyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288253
US11572366, Example 25
CID 129137951
2-(5-methylfuran-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid
CID 46238369
1-[4-({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenoxy}Methyl)Benzyl]-1H-Pyrrole-2-Carboxylic Acid
CID 66913476
methyl 1-[4-({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy}methyl) benzyl]-1H-pyrrole-2-carboxylate
CID 66913602
1-[[4-[[3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-3-methylpyrrole-2-carboxylic acid
CID 66914166
3-[[4-[2-[Cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid
CID 118074990
2-Tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid
CID 122444383
[5-[4-[5-(4,4-Difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]methylcarbamic acid
CID 126602335
[5-[3-(4,4-Difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid
CID 126602378

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 146553125) is 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is Cc1nc2cccnc2c(C(=O)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)F)o2)c1C.
What is the InChIKey of 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is LRLBILHKMHOJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N3O4/c1-20-21(2)38-27-9-6-16-37-30(27)29(20)32(40)39(19-26-14-15-28(43-26)31(35)36)18-22-10-12-23(13-11-22)24-7-5-8-25(17-24)34(3,4)33(41)42/h5-17,31H,18-19H2,1-4H3,(H,41,42).
What are the key properties of 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 583.64 g/mol, XLogP of 7.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 146553125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).