(3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide

C25H21F4N3O3S — CID 170593297

IUPAC(3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide
SMILESC[C@H]1c2ccc(-c3ccccn3)cc2C[C@@H]1C(=O)N1C[C@@H](C(F)(F)F)c2cc(F)c(S(N)(=O)=O)cc21
InChIInChI=1S/C25H21F4N3O3S/c1-13-16-6-5-14(21-4-2-3-7-31-21)8-15(16)9-17(13)24(33)32-12-19(25(27,28)29)18-10-20(26)23(11-22(18)32)36(30,34)35/h2-8,10-11,13,17,19H,9,12H2,1H3,(H2,30,34,35)/t13-,17-,19+/m0/s1
InChIKeyCTYUDPMHQKCBER-SOVGHPHASA-N
MW519.52 g/mol
LogP4.50
Rot. Bonds3

About (3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide

(3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide (PubChem CID 170593297) has the molecular formula C25H21F4N3O3S and a molecular weight of 519.52 g/mol. Its IUPAC name is (3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide.

Molecular Properties

Compound Name(3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide
PubChem CID170593297
Molecular FormulaC25H21F4N3O3S
Molecular Weight519.52 g/mol
Exact Mass519.12
IUPAC Name(3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide
SMILESC[C@H]1c2ccc(-c3ccccn3)cc2C[C@@H]1C(=O)N1C[C@@H](C(F)(F)F)c2cc(F)c(S(N)(=O)=O)cc21
InChIInChI=1S/C25H21F4N3O3S/c1-13-16-6-5-14(21-4-2-3-7-31-21)8-15(16)9-17(13)24(33)32-12-19(25(27,28)29)18-10-20(26)23(11-22(18)32)36(30,34)35/h2-8,10-11,13,17,19H,9,12H2,1H3,(H2,30,34,35)/t13-,17-,19+/m0/s1
InChIKeyCTYUDPMHQKCBER-SOVGHPHASA-N
XLogP4.50
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide?
The IUPAC name of (3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide (CID 170593297) is (3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide.
What is the SMILES notation for (3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide?
The canonical SMILES for (3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide is C[C@H]1c2ccc(-c3ccccn3)cc2C[C@@H]1C(=O)N1C[C@@H](C(F)(F)F)c2cc(F)c(S(N)(=O)=O)cc21.
What is the InChIKey of (3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide?
The InChIKey is CTYUDPMHQKCBER-SOVGHPHASA-N. The full InChI is InChI=1S/C25H21F4N3O3S/c1-13-16-6-5-14(21-4-2-3-7-31-21)8-15(16)9-17(13)24(33)32-12-19(25(27,28)29)18-10-20(26)23(11-22(18)32)36(30,34)35/h2-8,10-11,13,17,19H,9,12H2,1H3,(H2,30,34,35)/t13-,17-,19+/m0/s1.
What are the key properties of (3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide?
(3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide has a molecular weight of 519.52 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-fluoro-1-[(1R,2S)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-3-(trifluoromethyl)-2,3-dihydroindole-6-sulfonamide is sourced from PubChem (CID 170593297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).