(2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide

C25H21F4N3O3S — CID 178151800

IUPAC(2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
SMILESC[C@@H]1Cc2cc(F)c(S(N)(=O)=O)cc2N1C(=O)C1CN(c2c(F)cc(-c3ccccc3F)cc2F)C1
InChIInChI=1S/C25H21F4N3O3S/c1-13-6-15-9-19(27)23(36(30,34)35)10-22(15)32(13)25(33)16-11-31(12-16)24-20(28)7-14(8-21(24)29)17-4-2-3-5-18(17)26/h2-5,7-10,13,16H,6,11-12H2,1H3,(H2,30,34,35)/t13-/m1/s1
InChIKeyTUCQJEXAYQXLGW-CYBMUJFWSA-N
MW519.52 g/mol
LogP3.97
Rot. Bonds4

About (2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide

(2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide (PubChem CID 178151800) has the molecular formula C25H21F4N3O3S and a molecular weight of 519.52 g/mol. Its IUPAC name is (2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide.

Molecular Properties

Compound Name(2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
PubChem CID178151800
Molecular FormulaC25H21F4N3O3S
Molecular Weight519.52 g/mol
Exact Mass519.12
IUPAC Name(2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
SMILESC[C@@H]1Cc2cc(F)c(S(N)(=O)=O)cc2N1C(=O)C1CN(c2c(F)cc(-c3ccccc3F)cc2F)C1
InChIInChI=1S/C25H21F4N3O3S/c1-13-6-15-9-19(27)23(36(30,34)35)10-22(15)32(13)25(33)16-11-31(12-16)24-20(28)7-14(8-21(24)29)17-4-2-3-5-18(17)26/h2-5,7-10,13,16H,6,11-12H2,1H3,(H2,30,34,35)/t13-/m1/s1
InChIKeyTUCQJEXAYQXLGW-CYBMUJFWSA-N
XLogP3.97
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
The IUPAC name of (2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide (CID 178151800) is (2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide.
What is the SMILES notation for (2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
The canonical SMILES for (2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]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)C1CN(c2c(F)cc(-c3ccccc3F)cc2F)C1.
What is the InChIKey of (2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
The InChIKey is TUCQJEXAYQXLGW-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H21F4N3O3S/c1-13-6-15-9-19(27)23(36(30,34)35)10-22(15)32(13)25(33)16-11-31(12-16)24-20(28)7-14(8-21(24)29)17-4-2-3-5-18(17)26/h2-5,7-10,13,16H,6,11-12H2,1H3,(H2,30,34,35)/t13-/m1/s1.
What are the key properties of (2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
(2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide has a molecular weight of 519.52 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide is sourced from PubChem (CID 178151800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).