N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid

C22H19F4N3O5S — CID 159779083

IUPACN-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc([C@@]2(NS(=O)(=O)c3cccnc3)CCOc3cccnc32)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18FN3O3S.C2HF3O2/c1-14-6-7-15(12-17(14)21)20(8-11-27-18-5-3-10-23-19(18)20)24-28(25,26)16-4-2-9-22-13-16;3-2(4,5)1(6)7/h2-7,9-10,12-13,24H,8,11H2,1H3;(H,6,7)/t20-;/m0./s1
InChIKeyHXTDOUXZIKOINS-BDQAORGHSA-N
MW513.47 g/mol
LogP3.56
Rot. Bonds4

About N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid

N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 159779083) has the molecular formula C22H19F4N3O5S and a molecular weight of 513.47 g/mol. Its IUPAC name is N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID159779083
Molecular FormulaC22H19F4N3O5S
Molecular Weight513.47 g/mol
Exact Mass513.10
IUPAC NameN-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc([C@@]2(NS(=O)(=O)c3cccnc3)CCOc3cccnc32)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18FN3O3S.C2HF3O2/c1-14-6-7-15(12-17(14)21)20(8-11-27-18-5-3-10-23-19(18)20)24-28(25,26)16-4-2-9-22-13-16;3-2(4,5)1(6)7/h2-7,9-10,12-13,24H,8,11H2,1H3;(H,6,7)/t20-;/m0./s1
InChIKeyHXTDOUXZIKOINS-BDQAORGHSA-N
XLogP3.56
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid (CID 159779083) is N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc([C@@]2(NS(=O)(=O)c3cccnc3)CCOc3cccnc32)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is HXTDOUXZIKOINS-BDQAORGHSA-N. The full InChI is InChI=1S/C20H18FN3O3S.C2HF3O2/c1-14-6-7-15(12-17(14)21)20(8-11-27-18-5-3-10-23-19(18)20)24-28(25,26)16-4-2-9-22-13-16;3-2(4,5)1(6)7/h2-7,9-10,12-13,24H,8,11H2,1H3;(H,6,7)/t20-;/m0./s1.
What are the key properties of N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?
N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 513.47 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159779083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).