4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine

C29H27F3N4O2S2 — CID 159488926

About 4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine

4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine (PubChem CID 159488926) has the molecular formula C29H27F3N4O2S2 and a molecular weight of 584.69 g/mol. Its IUPAC name is 4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine
• PubChem CID: 159488926
• Molecular Formula: C29H27F3N4O2S2
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.15
• IUPAC Name: 4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine
• SMILES: Nc1cc(-c2sc(C3CCN(C4CC4)CC3)nc2-c2cccc(CS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1
• InChI: InChI=1S/C29H27F3N4O2S2/c30-20-4-7-23(31)24(15-20)40(37,38)16-19-2-1-3-22(26(19)32)27-28(18-8-11-34-25(33)14-18)39-29(35-27)17-9-12-36(13-10-17)21-5-6-21/h1-4,7-8,11,14-15,17,21H,5-6,9-10,12-13,16H2,(H2,33,34)
• InChIKey: LXXYULWPMDBDLS-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 89.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine?

The IUPAC name of 4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine (CID 159488926) is 4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine.

What is the SMILES notation for 4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine?

The canonical SMILES for 4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine is Nc1cc(-c2sc(C3CCN(C4CC4)CC3)nc2-c2cccc(CS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1.

What is the InChIKey of 4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine?

The InChIKey is LXXYULWPMDBDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O2S2/c30-20-4-7-23(31)24(15-20)40(37,38)16-19-2-1-3-22(26(19)32)27-28(18-8-11-34-25(33)14-18)39-29(35-27)17-9-12-36(13-10-17)21-5-6-21/h1-4,7-8,11,14-15,17,21H,5-6,9-10,12-13,16H2,(H2,33,34).

What are the key properties of 4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine?

4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine has a molecular weight of 584.69 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 159488926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).