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

C25H23F3N4O — CID 156816145

IUPAC3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]cyclobutane-1-carboxamide
SMILESCc1ccn(CCNC(=O)C2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)n1
InChIInChI=1S/C25H23F3N4O/c1-14-6-8-32(31-14)9-7-29-25(33)17-10-16(11-17)22-20-12-19(27)13-21(28)24(20)30-23(22)15-2-4-18(26)5-3-15/h2-6,8,12-13,16-17,30H,7,9-11H2,1H3,(H,29,33)
InChIKeyXFMJOQYOQJMJOH-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.07
Rot. Bonds6

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

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]cyclobutane-1-carboxamide (PubChem CID 156816145) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]cyclobutane-1-carboxamide
PubChem CID156816145
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]cyclobutane-1-carboxamide
SMILESCc1ccn(CCNC(=O)C2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)n1
InChIInChI=1S/C25H23F3N4O/c1-14-6-8-32(31-14)9-7-29-25(33)17-10-16(11-17)22-20-12-19(27)13-21(28)24(20)30-23(22)15-2-4-18(26)5-3-15/h2-6,8,12-13,16-17,30H,7,9-11H2,1H3,(H,29,33)
InChIKeyXFMJOQYOQJMJOH-UHFFFAOYSA-N
XLogP5.07
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-[2-(3-methylpyrazol-1-yl)ethyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]cyclobutane-1-carboxamide (CID 156816145) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]cyclobutane-1-carboxamide is Cc1ccn(CCNC(=O)C2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)n1.
What is the InChIKey of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]cyclobutane-1-carboxamide?
The InChIKey is XFMJOQYOQJMJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-14-6-8-32(31-14)9-7-29-25(33)17-10-16(11-17)22-20-12-19(27)13-21(28)24(20)30-23(22)15-2-4-18(26)5-3-15/h2-6,8,12-13,16-17,30H,7,9-11H2,1H3,(H,29,33).
What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]cyclobutane-1-carboxamide?
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]cyclobutane-1-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 156816145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).