(2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide

C26H27FN4O3S — CID 178151960

IUPAC(2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
SMILESC[C@@H]1Cc2cc(F)c(S(N)(=O)=O)cc2N1C(=O)[C@@H]1CN(c2ccc(-c3ccccn3)cc2)C1(C)C
InChIInChI=1S/C26H27FN4O3S/c1-16-12-18-13-21(27)24(35(28,33)34)14-23(18)31(16)25(32)20-15-30(26(20,2)3)19-9-7-17(8-10-19)22-6-4-5-11-29-22/h4-11,13-14,16,20H,12,15H2,1-3H3,(H2,28,33,34)/t16-,20+/m1/s1
InChIKeyUMSQAGWEMXIKFH-UZLBHIALSA-N
MW494.59 g/mol
LogP3.73
Rot. Bonds4

About (2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide

(2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide (PubChem CID 178151960) has the molecular formula C26H27FN4O3S and a molecular weight of 494.59 g/mol. Its IUPAC name is (2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide.

Molecular Properties

Compound Name(2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
PubChem CID178151960
Molecular FormulaC26H27FN4O3S
Molecular Weight494.59 g/mol
Exact Mass494.18
IUPAC Name(2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
SMILESC[C@@H]1Cc2cc(F)c(S(N)(=O)=O)cc2N1C(=O)[C@@H]1CN(c2ccc(-c3ccccn3)cc2)C1(C)C
InChIInChI=1S/C26H27FN4O3S/c1-16-12-18-13-21(27)24(35(28,33)34)14-23(18)31(16)25(32)20-15-30(26(20,2)3)19-9-7-17(8-10-19)22-6-4-5-11-29-22/h4-11,13-14,16,20H,12,15H2,1-3H3,(H2,28,33,34)/t16-,20+/m1/s1
InChIKeyUMSQAGWEMXIKFH-UZLBHIALSA-N
XLogP3.73
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-5-fluoro-2-methyl-1-[1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-2,3-dihydroindole-6-sulfonamide
CID 178151811
(2S)-2-(difluoromethyl)-5-fluoro-1-[(2R)-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-2,3-dihydroindole-6-sulfonamide
CID 170335979
(2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
CID 178151954
(2S,3R)-5-fluoro-2,3-dimethyl-1-[(2R)-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-2,3-dihydroindole-6-sulfonamide
CID 170335992
5-fluoro-2-methyl-1-[5-(2,3,6-trifluorophenyl)-2,3-dihydro-1H-indene-2-carbonyl]-2,3-dihydroindole-6-sulfonamide
CID 170393340
5-fluoro-1-(5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl)-2,3-dihydroindole-6-sulfonamide
CID 170393225
(2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
CID 178151800
1-[1-[2,3-difluoro-4-(4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
CID 178151930
(3S)-5-fluoro-1-[(2R)-6-fluoro-5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-carbonyl]-3-methyl-2,3-dihydroindole-6-sulfonamide
CID 170593310
[5-fluoro-6-(propylsulfonimidoyl)-2,3-dihydroindol-1-yl]-[(2R)-5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl]methanone
CID 176766207
(2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
CID 178151823
4-chloro-N-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-3-sulfamoylbenzamide;2-pyridin-2-ylpyridine
CID 139204994

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
The IUPAC name of (2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide (CID 178151960) is (2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide.
What is the SMILES notation for (2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
The canonical SMILES for (2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide is C[C@@H]1Cc2cc(F)c(S(N)(=O)=O)cc2N1C(=O)[C@@H]1CN(c2ccc(-c3ccccn3)cc2)C1(C)C.
What is the InChIKey of (2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
The InChIKey is UMSQAGWEMXIKFH-UZLBHIALSA-N. The full InChI is InChI=1S/C26H27FN4O3S/c1-16-12-18-13-21(27)24(35(28,33)34)14-23(18)31(16)25(32)20-15-30(26(20,2)3)19-9-7-17(8-10-19)22-6-4-5-11-29-22/h4-11,13-14,16,20H,12,15H2,1-3H3,(H2,28,33,34)/t16-,20+/m1/s1.
What are the key properties of (2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
(2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide has a molecular weight of 494.59 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide is sourced from PubChem (CID 178151960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).