(S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide

C19H20F4N2O3S — CID 90039243

IUPAC(S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@]1(c2ccc(OC(F)(F)F)cc2F)CCOc2cccnc21
InChIInChI=1S/C19H20F4N2O3S/c1-17(2,3)29(26)25-18(8-10-27-15-5-4-9-24-16(15)18)13-7-6-12(11-14(13)20)28-19(21,22)23/h4-7,9,11,25H,8,10H2,1-3H3/t18-,29-/m0/s1
InChIKeySBNQFXSCVVGWFZ-YRVHBCJASA-N
MW432.44 g/mol
LogP4.20
Rot. Bonds4

About (S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 90039243) has the molecular formula C19H20F4N2O3S and a molecular weight of 432.44 g/mol. Its IUPAC name is (S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID90039243
Molecular FormulaC19H20F4N2O3S
Molecular Weight432.44 g/mol
Exact Mass432.11
IUPAC Name(S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@]1(c2ccc(OC(F)(F)F)cc2F)CCOc2cccnc21
InChIInChI=1S/C19H20F4N2O3S/c1-17(2,3)29(26)25-18(8-10-27-15-5-4-9-24-16(15)18)13-7-6-12(11-14(13)20)28-19(21,22)23/h4-7,9,11,25H,8,10H2,1-3H3/t18-,29-/m0/s1
InChIKeySBNQFXSCVVGWFZ-YRVHBCJASA-N
XLogP4.20
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide (CID 90039243) is (S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@]1(c2ccc(OC(F)(F)F)cc2F)CCOc2cccnc21.
What is the InChIKey of (S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is SBNQFXSCVVGWFZ-YRVHBCJASA-N. The full InChI is InChI=1S/C19H20F4N2O3S/c1-17(2,3)29(26)25-18(8-10-27-15-5-4-9-24-16(15)18)13-7-6-12(11-14(13)20)28-19(21,22)23/h4-7,9,11,25H,8,10H2,1-3H3/t18-,29-/m0/s1.
What are the key properties of (S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 432.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(4S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90039243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).