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

C26H27FN4O3 — CID 59054525

IUPAC2-[1-[[2-fluoro-4-[(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)cc2ccccc21
InChIInChI=1S/C26H27FN4O3/c1-4-11-30-23-8-6-5-7-18(23)12-24(30)26(34)28-20-10-9-19(22(27)13-20)15-31-17(3)21(14-25(32)33)16(2)29-31/h5-10,12-13H,4,11,14-15H2,1-3H3,(H,28,34)(H,32,33)
InChIKeyJKWZKZPFDPCKGC-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.93
Rot. Bonds8

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

2-[1-[[2-fluoro-4-[(1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 59054525) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[1-[[2-fluoro-4-[(1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-fluoro-4-[(1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID59054525
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name2-[1-[[2-fluoro-4-[(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)cc2ccccc21
InChIInChI=1S/C26H27FN4O3/c1-4-11-30-23-8-6-5-7-18(23)12-24(30)26(34)28-20-10-9-19(22(27)13-20)15-31-17(3)21(14-25(32)33)16(2)29-31/h5-10,12-13H,4,11,14-15H2,1-3H3,(H,28,34)(H,32,33)
InChIKeyJKWZKZPFDPCKGC-UHFFFAOYSA-N
XLogP4.93
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[2-fluoro-4-[(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-[(5-fluoro-1-methyl-1H-indol-2-yl)carbonyl]-L-phenylalanine
CID 7582149
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-fluoro-4-[(1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-fluoro-4-[(1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 59054525) is 2-[1-[[2-fluoro-4-[(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-[(1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-fluoro-4-[(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)cc2ccccc21.
What is the InChIKey of 2-[1-[[2-fluoro-4-[(1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is JKWZKZPFDPCKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-4-11-30-23-8-6-5-7-18(23)12-24(30)26(34)28-20-10-9-19(22(27)13-20)15-31-17(3)21(14-25(32)33)16(2)29-31/h5-10,12-13H,4,11,14-15H2,1-3H3,(H,28,34)(H,32,33).
What are the key properties of 2-[1-[[2-fluoro-4-[(1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-fluoro-4-[(1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 462.53 g/mol, XLogP of 4.93, 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-[(1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 59054525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).