2,4-bis[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-1,5-bis[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]pentan-3-one

C45H44Cl2F2N14O3 — CID 175285057

About 2,4-bis[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-1,5-bis[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]pentan-3-one

2,4-bis[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-1,5-bis[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]pentan-3-one (PubChem CID 175285057) has the molecular formula C45H44Cl2F2N14O3 and a molecular weight of 937.84 g/mol. Its IUPAC name is 2,4-bis[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-1,5-bis[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]pentan-3-one.

Molecular Properties

• Compound Name: 2,4-bis[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-1,5-bis[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]pentan-3-one
• PubChem CID: 175285057
• Molecular Formula: C45H44Cl2F2N14O3
• Molecular Weight: 937.84 g/mol
• Exact Mass: 936.31
• IUPAC Name: 2,4-bis[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-1,5-bis[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]pentan-3-one
• SMILES: COc1cc(N2CCN(C(Cn3nc(-c4ncc[nH]4)c4cccnc43)C(=O)C(Cn3nc(-c4ncc[nH]4)c4cccnc43)N3CCN(c4cc(OC)c(Cl)cc4F)CC3)CC2)c(F)cc1Cl
• InChI: InChI=1S/C45H44Cl2F2N14O3/c1-65-37-23-33(31(48)21-29(37)46)58-13-17-60(18-14-58)35(25-62-44-27(5-3-7-54-44)39(56-62)42-50-9-10-51-42)41(64)36(26-63-45-28(6-4-8-55-45)40(57-63)43-52-11-12-53-43)61-19-15-59(16-20-61)34-24-38(66-2)30(47)22-32(34)49/h3-12,21-24,35-36H,13-20,25-26H2,1-2H3,(H,50,51)(H,52,53)
• InChIKey: QKCRGTCIXHROOU-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 167.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.84
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-1,5-bis[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]pentan-3-one?

The IUPAC name of 2,4-bis[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-1,5-bis[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]pentan-3-one (CID 175285057) is 2,4-bis[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-1,5-bis[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]pentan-3-one.

What is the SMILES notation for 2,4-bis[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-1,5-bis[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]pentan-3-one?

The canonical SMILES for 2,4-bis[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-1,5-bis[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]pentan-3-one is COc1cc(N2CCN(C(Cn3nc(-c4ncc[nH]4)c4cccnc43)C(=O)C(Cn3nc(-c4ncc[nH]4)c4cccnc43)N3CCN(c4cc(OC)c(Cl)cc4F)CC3)CC2)c(F)cc1Cl.

What is the InChIKey of 2,4-bis[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-1,5-bis[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]pentan-3-one?

The InChIKey is QKCRGTCIXHROOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44Cl2F2N14O3/c1-65-37-23-33(31(48)21-29(37)46)58-13-17-60(18-14-58)35(25-62-44-27(5-3-7-54-44)39(56-62)42-50-9-10-51-42)41(64)36(26-63-45-28(6-4-8-55-45)40(57-63)43-52-11-12-53-43)61-19-15-59(16-20-61)34-24-38(66-2)30(47)22-32(34)49/h3-12,21-24,35-36H,13-20,25-26H2,1-2H3,(H,50,51)(H,52,53).

What are the key properties of 2,4-bis[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-1,5-bis[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]pentan-3-one?

2,4-bis[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-1,5-bis[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]pentan-3-one has a molecular weight of 937.84 g/mol, XLogP of 6.21, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-1,5-bis[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]pentan-3-one is sourced from PubChem (CID 175285057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).