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

C24H22F2N4O3 — CID 86766379

IUPAC2-[1-[[2-fluoro-4-[(5-fluoro-1-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4cc(F)ccc4n3C)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C24H22F2N4O3/c1-13-19(11-23(31)32)14(2)30(28-13)12-15-4-6-18(10-20(15)26)27-24(33)22-9-16-8-17(25)5-7-21(16)29(22)3/h4-10H,11-12H2,1-3H3,(H,27,33)(H,31,32)
InChIKeyNDMWGCCBPUUFGQ-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.20
Rot. Bonds6

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

2-[1-[[2-fluoro-4-[(5-fluoro-1-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 86766379) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is 2-[1-[[2-fluoro-4-[(5-fluoro-1-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-fluoro-4-[(5-fluoro-1-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID86766379
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name2-[1-[[2-fluoro-4-[(5-fluoro-1-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4cc(F)ccc4n3C)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C24H22F2N4O3/c1-13-19(11-23(31)32)14(2)30(28-13)12-15-4-6-18(10-20(15)26)27-24(33)22-9-16-8-17(25)5-7-21(16)29(22)3/h4-10H,11-12H2,1-3H3,(H,27,33)(H,31,32)
InChIKeyNDMWGCCBPUUFGQ-UHFFFAOYSA-N
XLogP4.20
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-fluoro-4-[(5-fluoro-1-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-fluoro-4-[(5-fluoro-1-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 86766379) is 2-[1-[[2-fluoro-4-[(5-fluoro-1-methylindole-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-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-fluoro-4-[(5-fluoro-1-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3cc4cc(F)ccc4n3C)cc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[2-fluoro-4-[(5-fluoro-1-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is NDMWGCCBPUUFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-13-19(11-23(31)32)14(2)30(28-13)12-15-4-6-18(10-20(15)26)27-24(33)22-9-16-8-17(25)5-7-21(16)29(22)3/h4-10H,11-12H2,1-3H3,(H,27,33)(H,31,32).
What are the key properties of 2-[1-[[2-fluoro-4-[(5-fluoro-1-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-fluoro-4-[(5-fluoro-1-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 452.46 g/mol, XLogP of 4.20, 6 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-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 86766379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).