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

C29H26FN5O2S2 — CID 89259700

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

3-fluoro-N-(3-hydroxy-2,2-diphenylpropyl)-4-[[2-(pyridin-2-ylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 89259700) has the molecular formula C29H26FN5O2S2 and a molecular weight of 559.69 g/mol. Its IUPAC name is 3-fluoro-N-(3-hydroxy-2,2-diphenylpropyl)-4-[[2-(pyridin-2-ylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-(3-hydroxy-2,2-diphenylpropyl)-4-[[2-(pyridin-2-ylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• PubChem CID: 89259700
• Molecular Formula: C29H26FN5O2S2
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.15
• IUPAC Name: 3-fluoro-N-(3-hydroxy-2,2-diphenylpropyl)-4-[[2-(pyridin-2-ylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• SMILES: O=C(NCC(CO)(c1ccccc1)c1ccccc1)c1nccc(SC2CN=C(Nc3ccccn3)S2)c1F
• InChI: InChI=1S/C29H26FN5O2S2/c30-25-22(38-24-17-33-28(39-24)35-23-13-7-8-15-31-23)14-16-32-26(25)27(37)34-18-29(19-36,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-16,24,36H,17-19H2,(H,34,37)(H,31,33,35)
• InChIKey: LRLRVDWUXBGWQL-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 99.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-hydroxy-2,2-diphenylpropyl)-4-[[2-(pyridin-2-ylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The IUPAC name of 3-fluoro-N-(3-hydroxy-2,2-diphenylpropyl)-4-[[2-(pyridin-2-ylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 89259700) is 3-fluoro-N-(3-hydroxy-2,2-diphenylpropyl)-4-[[2-(pyridin-2-ylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-fluoro-N-(3-hydroxy-2,2-diphenylpropyl)-4-[[2-(pyridin-2-ylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The canonical SMILES for 3-fluoro-N-(3-hydroxy-2,2-diphenylpropyl)-4-[[2-(pyridin-2-ylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is O=C(NCC(CO)(c1ccccc1)c1ccccc1)c1nccc(SC2CN=C(Nc3ccccn3)S2)c1F.

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

The InChIKey is LRLRVDWUXBGWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O2S2/c30-25-22(38-24-17-33-28(39-24)35-23-13-7-8-15-31-23)14-16-32-26(25)27(37)34-18-29(19-36,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-16,24,36H,17-19H2,(H,34,37)(H,31,33,35).

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

3-fluoro-N-(3-hydroxy-2,2-diphenylpropyl)-4-[[2-(pyridin-2-ylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 559.69 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-(3-hydroxy-2,2-diphenylpropyl)-4-[[2-(pyridin-2-ylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 89259700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).