2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid

C25H25FN4O3 — CID 59054518

IUPAC2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cc4cc(F)ccc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H25FN4O3/c1-3-20-19(13-24(31)32)23(4-2)30(29-20)14-15-5-8-18(9-6-15)27-25(33)22-12-16-11-17(26)7-10-21(16)28-22/h5-12,28H,3-4,13-14H2,1-2H3,(H,27,33)(H,31,32)
InChIKeyKJFQIMRSZAOSGY-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.56
Rot. Bonds8

About 2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 59054518) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID59054518
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cc4cc(F)ccc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H25FN4O3/c1-3-20-19(13-24(31)32)23(4-2)30(29-20)14-15-5-8-18(9-6-15)27-25(33)22-12-16-11-17(26)7-10-21(16)28-22/h5-12,28H,3-4,13-14H2,1-2H3,(H,27,33)(H,31,32)
InChIKeyKJFQIMRSZAOSGY-UHFFFAOYSA-N
XLogP4.56
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 59054518) is 2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3cc4cc(F)ccc4[nH]3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is KJFQIMRSZAOSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-3-20-19(13-24(31)32)23(4-2)30(29-20)14-15-5-8-18(9-6-15)27-25(33)22-12-16-11-17(26)7-10-21(16)28-22/h5-12,28H,3-4,13-14H2,1-2H3,(H,27,33)(H,31,32).
What are the key properties of 2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 448.50 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 59054518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).