3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide

C24H21F5N2O2 — CID 156816367

IUPAC3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide
SMILESO=C(NC1(CO)CC(F)(F)C1)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C24H21F5N2O2/c25-15-3-1-12(2-4-15)20-19(17-7-16(26)8-18(27)21(17)30-20)13-5-14(6-13)22(33)31-23(11-32)9-24(28,29)10-23/h1-4,7-8,13-14,30,32H,5-6,9-11H2,(H,31,33)
InChIKeyAUQKVGHFPMDHOP-UHFFFAOYSA-N
MW464.43 g/mol
LogP5.02
Rot. Bonds5

About 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide (PubChem CID 156816367) has the molecular formula C24H21F5N2O2 and a molecular weight of 464.43 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide
PubChem CID156816367
Molecular FormulaC24H21F5N2O2
Molecular Weight464.43 g/mol
Exact Mass464.15
IUPAC Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide
SMILESO=C(NC1(CO)CC(F)(F)C1)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C24H21F5N2O2/c25-15-3-1-12(2-4-15)20-19(17-7-16(26)8-18(27)21(17)30-20)13-5-14(6-13)22(33)31-23(11-32)9-24(28,29)10-23/h1-4,7-8,13-14,30,32H,5-6,9-11H2,(H,31,33)
InChIKeyAUQKVGHFPMDHOP-UHFFFAOYSA-N
XLogP5.02
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide (CID 156816367) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide is O=C(NC1(CO)CC(F)(F)C1)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide?
The InChIKey is AUQKVGHFPMDHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N2O2/c25-15-3-1-12(2-4-15)20-19(17-7-16(26)8-18(27)21(17)30-20)13-5-14(6-13)22(33)31-23(11-32)9-24(28,29)10-23/h1-4,7-8,13-14,30,32H,5-6,9-11H2,(H,31,33).
What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide?
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide has a molecular weight of 464.43 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 156816367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).