(3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide

C24H22F3N3O2 — CID 166008667

IUPAC(3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCN(C(=O)C2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)C1
InChIInChI=1S/C24H22F3N3O2/c25-16-3-1-12(2-4-16)21-20(18-9-17(26)10-19(27)22(18)29-21)14-7-15(8-14)24(32)30-6-5-13(11-30)23(28)31/h1-4,9-10,13-15,29H,5-8,11H2,(H2,28,31)/t13-,14?,15?/m1/s1
InChIKeyAHFBWHGDUQQTSP-WLYUNCDWSA-N
MW441.45 g/mol
LogP4.08
Rot. Bonds4

About (3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide

(3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide (PubChem CID 166008667) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is (3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide
PubChem CID166008667
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Name(3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCN(C(=O)C2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)C1
InChIInChI=1S/C24H22F3N3O2/c25-16-3-1-12(2-4-16)21-20(18-9-17(26)10-19(27)22(18)29-21)14-7-15(8-14)24(32)30-6-5-13(11-30)23(28)31/h1-4,9-10,13-15,29H,5-8,11H2,(H2,28,31)/t13-,14?,15?/m1/s1
InChIKeyAHFBWHGDUQQTSP-WLYUNCDWSA-N
XLogP4.08
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 166008611
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 166687100
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid
CID 156815718
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 166008569
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] carbamate
CID 162389976
cyclopropyl-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]pyrrolidin-1-yl]methanone
CID 162389674
N-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide
CID 156816341
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(1-methyl-2-oxopyrrolidin-3-yl)cyclobutane-1-carboxamide
CID 166008573
2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]amino]acetamide
CID 156815991
1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone
CID 167600892
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 156815788
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;2-hydroxy-2-methylpropanamide
CID 162389469

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide (CID 166008667) is (3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CCN(C(=O)C2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)C1.
What is the InChIKey of (3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide?
The InChIKey is AHFBWHGDUQQTSP-WLYUNCDWSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c25-16-3-1-12(2-4-16)21-20(18-9-17(26)10-19(27)22(18)29-21)14-7-15(8-14)24(32)30-6-5-13(11-30)23(28)31/h1-4,9-10,13-15,29H,5-8,11H2,(H2,28,31)/t13-,14?,15?/m1/s1.
What are the key properties of (3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide?
(3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide has a molecular weight of 441.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutanecarbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 166008667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).