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

C25H22ClF3N6S — CID 146611679

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

5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperazin-1-yl-1,3-thiazole (PubChem CID 146611679) has the molecular formula C25H22ClF3N6S and a molecular weight of 531.01 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-piperazin-1-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-piperazin-1-yl-1,3-thiazole
• PubChem CID: 146611679
• Molecular Formula: C25H22ClF3N6S
• Molecular Weight: 531.01 g/mol
• Exact Mass: 530.13
• IUPAC Name: 5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperazin-1-yl-1,3-thiazole
• SMILES: Fc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccc3ncc(Cl)c(-c4cnc(N5CCNCC5)s4)c3n2)c1
• InChI: InChI=1S/C25H22ClF3N6S/c26-17-11-31-19-3-4-22(35-13-15(28)10-20(35)16-9-14(27)1-2-18(16)29)33-24(19)23(17)21-12-32-25(36-21)34-7-5-30-6-8-34/h1-4,9,11-12,15,20,30H,5-8,10,13H2/t15-,20+/m0/s1
• InChIKey: DAINFYAFCYXRIC-MGPUTAFESA-N
• XLogP: 5.38
• TPSA: 57.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.01
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-piperazin-1-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-piperazin-1-yl-1,3-thiazole (CID 146611679) is 5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperazin-1-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-piperazin-1-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-piperazin-1-yl-1,3-thiazole is Fc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccc3ncc(Cl)c(-c4cnc(N5CCNCC5)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-piperazin-1-yl-1,3-thiazole?

The InChIKey is DAINFYAFCYXRIC-MGPUTAFESA-N. The full InChI is InChI=1S/C25H22ClF3N6S/c26-17-11-31-19-3-4-22(35-13-15(28)10-20(35)16-9-14(27)1-2-18(16)29)33-24(19)23(17)21-12-32-25(36-21)34-7-5-30-6-8-34/h1-4,9,11-12,15,20,30H,5-8,10,13H2/t15-,20+/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-piperazin-1-yl-1,3-thiazole?

5-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-2-piperazin-1-yl-1,3-thiazole has a molecular weight of 531.01 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-piperazin-1-yl-1,3-thiazole is sourced from PubChem (CID 146611679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).