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

C29H24FN5O2S2 — CID 24957359

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

3-fluoro-N-[2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 24957359) has the molecular formula C29H24FN5O2S2 and a molecular weight of 557.68 g/mol. Its IUPAC name is 3-fluoro-N-[2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• PubChem CID: 24957359
• Molecular Formula: C29H24FN5O2S2
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.14
• IUPAC Name: 3-fluoro-N-[2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• SMILES: O=C(NCC(c1ccccc1)c1ccccc1CO)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F
• InChI: InChI=1S/C29H24FN5O2S2/c30-26-23(38-25-17-34-29(39-25)35-24-12-6-7-14-31-24)13-15-32-27(26)28(37)33-16-22(19-8-2-1-3-9-19)21-11-5-4-10-20(21)18-36/h1-15,17,22,36H,16,18H2,(H,33,37)(H,31,34,35)
• InChIKey: IFBXWLONWUZDID-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[2-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 24957359) is 3-fluoro-N-[2-[2-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is O=C(NCC(c1ccccc1)c1ccccc1CO)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F.

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

The InChIKey is IFBXWLONWUZDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O2S2/c30-26-23(38-25-17-34-29(39-25)35-24-12-6-7-14-31-24)13-15-32-27(26)28(37)33-16-22(19-8-2-1-3-9-19)21-11-5-4-10-20(21)18-36/h1-15,17,22,36H,16,18H2,(H,33,37)(H,31,34,35).

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

3-fluoro-N-[2-[2-(hydroxymethyl)phenyl]-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 6.02, 10 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-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 24957359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).