2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C26H26F2N4O3 — CID 59054524

IUPAC2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)cc2cc(F)ccc21
InChIInChI=1S/C26H26F2N4O3/c1-4-9-31-23-8-6-19(27)10-18(23)11-24(31)26(35)29-20-7-5-17(22(28)12-20)14-32-16(3)21(13-25(33)34)15(2)30-32/h5-8,10-12H,4,9,13-14H2,1-3H3,(H,29,35)(H,33,34)
InChIKeyRFNBQIJYFKDKID-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.07
Rot. Bonds8

About 2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 59054524) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID59054524
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)cc2cc(F)ccc21
InChIInChI=1S/C26H26F2N4O3/c1-4-9-31-23-8-6-19(27)10-18(23)11-24(31)26(35)29-20-7-5-17(22(28)12-20)14-32-16(3)21(13-25(33)34)15(2)30-32/h5-8,10-12H,4,9,13-14H2,1-3H3,(H,29,35)(H,33,34)
InChIKeyRFNBQIJYFKDKID-UHFFFAOYSA-N
XLogP5.07
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-hydroxy-5-(1-methylindole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 58465705
2-[1-[[4-[(1-Benzylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 57521297
(1-(2-fluoro-4-[(1H-indole-2-carbonyl)amino]benzyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59054497
(1-(4-[(1-Ethyl-5-fluoro-1H-indole-2-carbonyl)amino]-2-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59054503
2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054504
2-[1-[[4-[(1-Benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054505
2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054508
2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054513
2-[3,5-Dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 59054516
2-[3,5-Diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 59054517
2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 59054518
2-[1-[[2-Fluoro-4-[(1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054525

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 59054524) is 2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is CCCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)cc2cc(F)ccc21.
What is the InChIKey of 2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is RFNBQIJYFKDKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-4-9-31-23-8-6-19(27)10-18(23)11-24(31)26(35)29-20-7-5-17(22(28)12-20)14-32-16(3)21(13-25(33)34)15(2)30-32/h5-8,10-12H,4,9,13-14H2,1-3H3,(H,29,35)(H,33,34).
What are the key properties of 2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 480.52 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 59054524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).