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

C28H22FN5O2S2 — CID 59200441

IUPAC3-fluoro-N-[2-(2-hydroxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESO=C(NCC(c1ccccc1)c1ccccc1O)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F
InChIInChI=1S/C28H22FN5O2S2/c29-25-22(37-24-17-33-28(38-24)34-23-12-6-7-14-30-23)13-15-31-26(25)27(36)32-16-20(18-8-2-1-3-9-18)19-10-4-5-11-21(19)35/h1-15,17,20,35H,16H2,(H,32,36)(H,30,33,34)
InChIKeyMGAPQCWXSMDPFT-UHFFFAOYSA-N
MW543.65 g/mol
LogP6.23
Rot. Bonds9

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

3-fluoro-N-[2-(2-hydroxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 59200441) has the molecular formula C28H22FN5O2S2 and a molecular weight of 543.65 g/mol. Its IUPAC name is 3-fluoro-N-[2-(2-hydroxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[2-(2-hydroxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID59200441
Molecular FormulaC28H22FN5O2S2
Molecular Weight543.65 g/mol
Exact Mass543.12
IUPAC Name3-fluoro-N-[2-(2-hydroxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESO=C(NCC(c1ccccc1)c1ccccc1O)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F
InChIInChI=1S/C28H22FN5O2S2/c29-25-22(37-24-17-33-28(38-24)34-23-12-6-7-14-30-23)13-15-31-26(25)27(36)32-16-20(18-8-2-1-3-9-18)19-10-4-5-11-21(19)35/h1-15,17,20,35H,16H2,(H,32,36)(H,30,33,34)
InChIKeyMGAPQCWXSMDPFT-UHFFFAOYSA-N
XLogP6.23
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 ≤ 56.23
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-(2-hydroxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-[2-(2-hydroxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 59200441) is 3-fluoro-N-[2-(2-hydroxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-[2-(2-hydroxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-[2-(2-hydroxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is O=C(NCC(c1ccccc1)c1ccccc1O)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F.
What is the InChIKey of 3-fluoro-N-[2-(2-hydroxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is MGAPQCWXSMDPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O2S2/c29-25-22(37-24-17-33-28(38-24)34-23-12-6-7-14-30-23)13-15-31-26(25)27(36)32-16-20(18-8-2-1-3-9-18)19-10-4-5-11-21(19)35/h1-15,17,20,35H,16H2,(H,32,36)(H,30,33,34).
What are the key properties of 3-fluoro-N-[2-(2-hydroxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
3-fluoro-N-[2-(2-hydroxyphenyl)-2-phenylethyl]-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 6.23, 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-(2-hydroxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 59200441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).