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

C23H20F3N5O — CID 156816069

IUPAC3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide
SMILESCn1ncc(CNC(=O)C2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)n1
InChIInChI=1S/C23H20F3N5O/c1-31-28-11-17(30-31)10-27-23(32)14-6-13(7-14)20-18-8-16(25)9-19(26)22(18)29-21(20)12-2-4-15(24)5-3-12/h2-5,8-9,11,13-14,29H,6-7,10H2,1H3,(H,27,32)
InChIKeyOBEWYQFRLHZTQQ-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.19
Rot. Bonds5

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

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide (PubChem CID 156816069) has the molecular formula C23H20F3N5O and a molecular weight of 439.44 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide
PubChem CID156816069
Molecular FormulaC23H20F3N5O
Molecular Weight439.44 g/mol
Exact Mass439.16
IUPAC Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide
SMILESCn1ncc(CNC(=O)C2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)n1
InChIInChI=1S/C23H20F3N5O/c1-31-28-11-17(30-31)10-27-23(32)14-6-13(7-14)20-18-8-16(25)9-19(26)22(18)29-21(20)12-2-4-15(24)5-3-12/h2-5,8-9,11,13-14,29H,6-7,10H2,1H3,(H,27,32)
InChIKeyOBEWYQFRLHZTQQ-UHFFFAOYSA-N
XLogP4.19
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ac-Pro-D-Phe(4-F)-Nle-Trp-NH2
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N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-(1H-indol-3-yl)butanamide
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N-Isopropyl-N-(2-methyl-2H-pyrazol-3-ylmethyl)-2-(2-phenyl-1H-indol-3-yl)-acetamide
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CID 10221771
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7,7-bis(4-fluoro-1H-indol-3-yl)-N-hydroxyheptanamide
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2-[[1-(3-Fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
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3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(1,3,4-oxadiazol-2-ylmethyl)cyclobutane-1-carboxamide
CID 156815719
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide
CID 156815724

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide (CID 156816069) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide is Cn1ncc(CNC(=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-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide?
The InChIKey is OBEWYQFRLHZTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O/c1-31-28-11-17(30-31)10-27-23(32)14-6-13(7-14)20-18-8-16(25)9-19(26)22(18)29-21(20)12-2-4-15(24)5-3-12/h2-5,8-9,11,13-14,29H,6-7,10H2,1H3,(H,27,32).
What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide?
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide has a molecular weight of 439.44 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 156816069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).