5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperidin-4-yl-1,3-thiazole

C₂₆H₂₃ClF₃N₅S — CID 146611678

About 5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperidin-4-yl-1,3-thiazole

5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperidin-4-yl-1,3-thiazole (PubChem CID 146611678) has the molecular formula C₂₆H₂₃ClF₃N₅S and a molecular weight of 530.02 g/mol. Its IUPAC name is 5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperidin-4-yl-1,3-thiazole.

Molecular Properties

• Compound Name: 5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperidin-4-yl-1,3-thiazole
• PubChem CID: 146611678
• Molecular Formula: C₂₆H₂₃ClF₃N₅S
• Molecular Weight: 530.02 g/mol
• Exact Mass: 529.13
• IUPAC Name: 5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperidin-4-yl-1,3-thiazole
• SMILES: Fc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccc3ncc(Cl)c(-c4cnc(C5CCNCC5)s4)c3n2)c1
• InChI: InChI=1S/C26H23ClF3N5S/c27-18-11-32-20-3-4-23(35-13-16(29)10-21(35)17-9-15(28)1-2-19(17)30)34-25(20)24(18)22-12-33-26(36-22)14-5-7-31-8-6-14/h1-4,9,11-12,14,16,21,31H,5-8,10,13H2/t16-,21+/m0/s1
• InChIKey: NXCNCRKXISZRNC-HRAATJIYSA-N
• XLogP: 6.44
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.02
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperidin-4-yl-1,3-thiazole?

The IUPAC name of 5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperidin-4-yl-1,3-thiazole (CID 146611678) is 5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperidin-4-yl-1,3-thiazole.

What is the SMILES notation for 5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperidin-4-yl-1,3-thiazole?

The canonical SMILES for 5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperidin-4-yl-1,3-thiazole is Fc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccc3ncc(Cl)c(-c4cnc(C5CCNCC5)s4)c3n2)c1.

What is the InChIKey of 5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperidin-4-yl-1,3-thiazole?

The InChIKey is NXCNCRKXISZRNC-HRAATJIYSA-N. The full InChI is InChI=1S/C26H23ClF3N5S/c27-18-11-32-20-3-4-23(35-13-16(29)10-21(35)17-9-15(28)1-2-19(17)30)34-25(20)24(18)22-12-33-26(36-22)14-5-7-31-8-6-14/h1-4,9,11-12,14,16,21,31H,5-8,10,13H2/t16-,21+/m0/s1.

What are the key properties of 5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperidin-4-yl-1,3-thiazole?

5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperidin-4-yl-1,3-thiazole has a molecular weight of 530.02 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperidin-4-yl-1,3-thiazole is sourced from PubChem (CID 146611678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146611678 — identifiers, structure, computed properties (public domain)

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