3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

C28H22FN5O2S2 — CID 24958113

IUPAC3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESO=C(NCC(O)(c1ccccc1)c1ccccc1)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F
InChIInChI=1S/C28H22FN5O2S2/c29-24-21(37-23-17-32-27(38-23)34-22-13-7-8-15-30-22)14-16-31-25(24)26(35)33-18-28(36,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-17,36H,18H2,(H,33,35)(H,30,32,34)
InChIKeyUAKGGOSGBHZUQK-UHFFFAOYSA-N
MW543.65 g/mol
LogP5.63
Rot. Bonds9

About 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 24958113) has the molecular formula C28H22FN5O2S2 and a molecular weight of 543.65 g/mol. Its IUPAC name is 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID24958113
Molecular FormulaC28H22FN5O2S2
Molecular Weight543.65 g/mol
Exact Mass543.12
IUPAC Name3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESO=C(NCC(O)(c1ccccc1)c1ccccc1)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F
InChIInChI=1S/C28H22FN5O2S2/c29-24-21(37-23-17-32-27(38-23)34-22-13-7-8-15-30-22)14-16-31-25(24)26(35)33-18-28(36,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-17,36H,18H2,(H,33,35)(H,30,32,34)
InChIKeyUAKGGOSGBHZUQK-UHFFFAOYSA-N
XLogP5.63
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 24958113) is 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is O=C(NCC(O)(c1ccccc1)c1ccccc1)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F.
What is the InChIKey of 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is UAKGGOSGBHZUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O2S2/c29-24-21(37-23-17-32-27(38-23)34-22-13-7-8-15-30-22)14-16-31-25(24)26(35)33-18-28(36,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-17,36H,18H2,(H,33,35)(H,30,32,34).
What are the key properties of 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 543.65 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 24958113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).