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

C29H24FN5O2S2 — CID 59200470

IUPAC3-fluoro-N-[2-(4-methoxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2nccc(Sc3cnc(Nc4ccccn4)s3)c2F)c2ccccc2)cc1
InChIInChI=1S/C29H24FN5O2S2/c1-37-21-12-10-20(11-13-21)22(19-7-3-2-4-8-19)17-33-28(36)27-26(30)23(14-16-32-27)38-25-18-34-29(39-25)35-24-9-5-6-15-31-24/h2-16,18,22H,17H2,1H3,(H,33,36)(H,31,34,35)
InChIKeyRYDIAOVXNPXTGM-UHFFFAOYSA-N
MW557.68 g/mol
LogP6.54
Rot. Bonds10

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

3-fluoro-N-[2-(4-methoxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 59200470) has the molecular formula C29H24FN5O2S2 and a molecular weight of 557.68 g/mol. Its IUPAC name is 3-fluoro-N-[2-(4-methoxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[2-(4-methoxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID59200470
Molecular FormulaC29H24FN5O2S2
Molecular Weight557.68 g/mol
Exact Mass557.14
IUPAC Name3-fluoro-N-[2-(4-methoxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2nccc(Sc3cnc(Nc4ccccn4)s3)c2F)c2ccccc2)cc1
InChIInChI=1S/C29H24FN5O2S2/c1-37-21-12-10-20(11-13-21)22(19-7-3-2-4-8-19)17-33-28(36)27-26(30)23(14-16-32-27)38-25-18-34-29(39-25)35-24-9-5-6-15-31-24/h2-16,18,22H,17H2,1H3,(H,33,36)(H,31,34,35)
InChIKeyRYDIAOVXNPXTGM-UHFFFAOYSA-N
XLogP6.54
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(4-methoxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-[2-(4-methoxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 59200470) is 3-fluoro-N-[2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-[2-(4-methoxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is COc1ccc(C(CNC(=O)c2nccc(Sc3cnc(Nc4ccccn4)s3)c2F)c2ccccc2)cc1.
What is the InChIKey of 3-fluoro-N-[2-(4-methoxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is RYDIAOVXNPXTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O2S2/c1-37-21-12-10-20(11-13-21)22(19-7-3-2-4-8-19)17-33-28(36)27-26(30)23(14-16-32-27)38-25-18-34-29(39-25)35-24-9-5-6-15-31-24/h2-16,18,22H,17H2,1H3,(H,33,36)(H,31,34,35).
What are the key properties of 3-fluoro-N-[2-(4-methoxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
3-fluoro-N-[2-(4-methoxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(4-methoxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 59200470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).