2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid

C24H21F3N2O3 — CID 135363345

IUPAC2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESO=C(O)CC12CC(NC(=O)c3ccc(F)c4ccn(Cc5ccc(C(F)F)cc5)c34)(C1)C2
InChIInChI=1S/C24H21F3N2O3/c25-18-6-5-17(22(32)28-24-11-23(12-24,13-24)9-19(30)31)20-16(18)7-8-29(20)10-14-1-3-15(4-2-14)21(26)27/h1-8,21H,9-13H2,(H,28,32)(H,30,31)
InChIKeyLYEDZPMMGMMDRZ-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.89
Rot. Bonds7

About 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid

2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid (PubChem CID 135363345) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
PubChem CID135363345
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESO=C(O)CC12CC(NC(=O)c3ccc(F)c4ccn(Cc5ccc(C(F)F)cc5)c34)(C1)C2
InChIInChI=1S/C24H21F3N2O3/c25-18-6-5-17(22(32)28-24-11-23(12-24,13-24)9-19(30)31)20-16(18)7-8-29(20)10-14-1-3-15(4-2-14)21(26)27/h1-8,21H,9-13H2,(H,28,32)(H,30,31)
InChIKeyLYEDZPMMGMMDRZ-UHFFFAOYSA-N
XLogP4.89
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The IUPAC name of 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid (CID 135363345) is 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The canonical SMILES for 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid is O=C(O)CC12CC(NC(=O)c3ccc(F)c4ccn(Cc5ccc(C(F)F)cc5)c34)(C1)C2.
What is the InChIKey of 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The InChIKey is LYEDZPMMGMMDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c25-18-6-5-17(22(32)28-24-11-23(12-24,13-24)9-19(30)31)20-16(18)7-8-29(20)10-14-1-3-15(4-2-14)21(26)27/h1-8,21H,9-13H2,(H,28,32)(H,30,31).
What are the key properties of 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid has a molecular weight of 442.44 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid is sourced from PubChem (CID 135363345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).