[4-(2-chloro-3-fluorophenyl)-2-[2-[[3-[[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone

C43H50Cl2F2N8O2 — CID 134224576

About [4-(2-chloro-3-fluorophenyl)-2-[2-[[3-[[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone

[4-(2-chloro-3-fluorophenyl)-2-[2-[[3-[[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone (PubChem CID 134224576) has the molecular formula C43H50Cl2F2N8O2 and a molecular weight of 819.83 g/mol. Its IUPAC name is [4-(2-chloro-3-fluorophenyl)-2-[2-[[3-[[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-chloro-3-fluorophenyl)-2-[2-[[3-[[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
• PubChem CID: 134224576
• Molecular Formula: C43H50Cl2F2N8O2
• Molecular Weight: 819.83 g/mol
• Exact Mass: 818.34
• IUPAC Name: [4-(2-chloro-3-fluorophenyl)-2-[2-[[3-[[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
• SMILES: O=C(c1n[nH]c2c1CN(C1COC1)CC2)N1CCC(c2cccc(F)c2Cl)CC1C1CC1CN1CCc2[nH]nc(CN3CCC(c4cccc(F)c4Cl)CC3)c2C1
• InChI: InChI=1S/C43H50Cl2F2N8O2/c44-40-29(3-1-5-34(40)46)25-7-12-52(13-8-25)22-38-32-20-53(14-10-36(32)48-50-38)19-27-17-31(27)39-18-26(30-4-2-6-35(47)41(30)45)9-16-55(39)43(56)42-33-21-54(28-23-57-24-28)15-11-37(33)49-51-42/h1-6,25-28,31,39H,7-24H2,(H,48,50)(H,49,51)
• InChIKey: MUGZZIZOOTUXRE-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 96.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.83
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-3-fluorophenyl)-2-[2-[[3-[[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?

The IUPAC name of [4-(2-chloro-3-fluorophenyl)-2-[2-[[3-[[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone (CID 134224576) is [4-(2-chloro-3-fluorophenyl)-2-[2-[[3-[[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone.

What is the SMILES notation for [4-(2-chloro-3-fluorophenyl)-2-[2-[[3-[[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?

The canonical SMILES for [4-(2-chloro-3-fluorophenyl)-2-[2-[[3-[[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone is O=C(c1n[nH]c2c1CN(C1COC1)CC2)N1CCC(c2cccc(F)c2Cl)CC1C1CC1CN1CCc2[nH]nc(CN3CCC(c4cccc(F)c4Cl)CC3)c2C1.

What is the InChIKey of [4-(2-chloro-3-fluorophenyl)-2-[2-[[3-[[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?

The InChIKey is MUGZZIZOOTUXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50Cl2F2N8O2/c44-40-29(3-1-5-34(40)46)25-7-12-52(13-8-25)22-38-32-20-53(14-10-36(32)48-50-38)19-27-17-31(27)39-18-26(30-4-2-6-35(47)41(30)45)9-16-55(39)43(56)42-33-21-54(28-23-57-24-28)15-11-37(33)49-51-42/h1-6,25-28,31,39H,7-24H2,(H,48,50)(H,49,51).

What are the key properties of [4-(2-chloro-3-fluorophenyl)-2-[2-[[3-[[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?

[4-(2-chloro-3-fluorophenyl)-2-[2-[[3-[[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone has a molecular weight of 819.83 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chloro-3-fluorophenyl)-2-[2-[[3-[[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone is sourced from PubChem (CID 134224576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).