1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone

C24H21ClFN7OS — CID 71679310

About 1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone

1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone (PubChem CID 71679310) has the molecular formula C24H21ClFN7OS and a molecular weight of 510.00 g/mol. Its IUPAC name is 1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
• PubChem CID: 71679310
• Molecular Formula: C24H21ClFN7OS
• Molecular Weight: 510.00 g/mol
• Exact Mass: 509.12
• IUPAC Name: 1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
• SMILES: C[C@@H]1CN(c2scnc2-c2nc3cc(Cl)c(F)cc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21
• InChI: InChI=1S/C24H21ClFN7OS/c1-14-11-32(7-8-33(14)20(34)12-31-6-4-15-3-2-5-27-23(15)31)24-21(28-13-35-24)22-29-18-9-16(25)17(26)10-19(18)30-22/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,29,30)/t14-/m1/s1
• InChIKey: AZXPJWZIDROYLV-CQSZACIVSA-N
• XLogP: 4.57
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.00
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

The IUPAC name of 1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone (CID 71679310) is 1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone.

What is the SMILES notation for 1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

The canonical SMILES for 1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone is C[C@@H]1CN(c2scnc2-c2nc3cc(Cl)c(F)cc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21.

What is the InChIKey of 1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

The InChIKey is AZXPJWZIDROYLV-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21ClFN7OS/c1-14-11-32(7-8-33(14)20(34)12-31-6-4-15-3-2-5-27-23(15)31)24-21(28-13-35-24)22-29-18-9-16(25)17(26)10-19(18)30-22/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,29,30)/t14-/m1/s1.

What are the key properties of 1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone has a molecular weight of 510.00 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone is sourced from PubChem (CID 71679310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).