(2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide

C24H23F2N5O3S — CID 178151954

IUPAC(2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)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(c2ccc(-c3cnc(N)cc3F)cc2)C1
InChIInChI=1S/C24H23F2N5O3S/c1-13-6-15-7-20(26)22(35(28,33)34)9-21(15)31(13)24(32)16-11-30(12-16)17-4-2-14(3-5-17)18-10-29-23(27)8-19(18)25/h2-5,7-10,13,16H,6,11-12H2,1H3,(H2,27,29)(H2,28,33,34)/t13-/m0/s1
InChIKeyGKBNKOHVGKGVBP-ZDUSSCGKSA-N
MW499.54 g/mol
LogP2.67
Rot. Bonds4

About (2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide

(2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide (PubChem CID 178151954) has the molecular formula C24H23F2N5O3S and a molecular weight of 499.54 g/mol. Its IUPAC name is (2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide.

Molecular Properties

Compound Name(2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
PubChem CID178151954
Molecular FormulaC24H23F2N5O3S
Molecular Weight499.54 g/mol
Exact Mass499.15
IUPAC Name(2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)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(c2ccc(-c3cnc(N)cc3F)cc2)C1
InChIInChI=1S/C24H23F2N5O3S/c1-13-6-15-7-20(26)22(35(28,33)34)9-21(15)31(13)24(32)16-11-30(12-16)17-4-2-14(3-5-17)18-10-29-23(27)8-19(18)25/h2-5,7-10,13,16H,6,11-12H2,1H3,(H2,27,29)(H2,28,33,34)/t13-/m0/s1
InChIKeyGKBNKOHVGKGVBP-ZDUSSCGKSA-N
XLogP2.67
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
(2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
CID 178151800
(2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
CID 178151823
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
5-fluoro-2-methyl-1-[5-(2,3,6-trifluorophenyl)-2,3-dihydro-1H-indene-2-carbonyl]-2,3-dihydroindole-6-sulfonamide
CID 170393340
[(2S)-6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl]-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone
CID 178151935
(6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone
CID 178151878
(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
(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
(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
7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide
CID 178152009
N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide
CID 170593437

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
The IUPAC name of (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) is (2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide.
What is the SMILES notation for (2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
The canonical SMILES for (2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)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(c2ccc(-c3cnc(N)cc3F)cc2)C1.
What is the InChIKey of (2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
The InChIKey is GKBNKOHVGKGVBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H23F2N5O3S/c1-13-6-15-7-20(26)22(35(28,33)34)9-21(15)31(13)24(32)16-11-30(12-16)17-4-2-14(3-5-17)18-10-29-23(27)8-19(18)25/h2-5,7-10,13,16H,6,11-12H2,1H3,(H2,27,29)(H2,28,33,34)/t13-/m0/s1.
What are the key properties of (2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
(2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide has a molecular weight of 499.54 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide is sourced from PubChem (CID 178151954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).