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

C30H26FN5O2S2 — CID 24957360

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

3-fluoro-N-[2-hydroxy-2,2-bis(3-methylphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 24957360) has the molecular formula C30H26FN5O2S2 and a molecular weight of 571.70 g/mol. Its IUPAC name is 3-fluoro-N-[2-hydroxy-2,2-bis(3-methylphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-hydroxy-2,2-bis(3-methylphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• PubChem CID: 24957360
• Molecular Formula: C30H26FN5O2S2
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.15
• IUPAC Name: 3-fluoro-N-[2-hydroxy-2,2-bis(3-methylphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• SMILES: Cc1cccc(C(O)(CNC(=O)c2nccc(Sc3cnc(Nc4ccccn4)s3)c2F)c2cccc(C)c2)c1
• InChI: InChI=1S/C30H26FN5O2S2/c1-19-7-5-9-21(15-19)30(38,22-10-6-8-20(2)16-22)18-35-28(37)27-26(31)23(12-14-33-27)39-25-17-34-29(40-25)36-24-11-3-4-13-32-24/h3-17,38H,18H2,1-2H3,(H,35,37)(H,32,34,36)
• InChIKey: BPVOJKQSISRBHL-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-hydroxy-2,2-bis(3-methylphenyl)ethyl]-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-bis(3-methylphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 24957360) is 3-fluoro-N-[2-hydroxy-2,2-bis(3-methylphenyl)ethyl]-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-bis(3-methylphenyl)ethyl]-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-bis(3-methylphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is Cc1cccc(C(O)(CNC(=O)c2nccc(Sc3cnc(Nc4ccccn4)s3)c2F)c2cccc(C)c2)c1.

What is the InChIKey of 3-fluoro-N-[2-hydroxy-2,2-bis(3-methylphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The InChIKey is BPVOJKQSISRBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O2S2/c1-19-7-5-9-21(15-19)30(38,22-10-6-8-20(2)16-22)18-35-28(37)27-26(31)23(12-14-33-27)39-25-17-34-29(40-25)36-24-11-3-4-13-32-24/h3-17,38H,18H2,1-2H3,(H,35,37)(H,32,34,36).

What are the key properties of 3-fluoro-N-[2-hydroxy-2,2-bis(3-methylphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

3-fluoro-N-[2-hydroxy-2,2-bis(3-methylphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 571.70 g/mol, XLogP of 6.25, 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-bis(3-methylphenyl)ethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 24957360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).