(2R)-1-[(3R)-3-[1-[1-[1-(2,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)ethenyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol

C51H58Cl4F6N12O — CID 147316695

About (2R)-1-[(3R)-3-[1-[1-[1-(2,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)ethenyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol

(2R)-1-[(3R)-3-[1-[1-[1-(2,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)ethenyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol (PubChem CID 147316695) has the molecular formula C51H58Cl4F6N12O and a molecular weight of 1110.91 g/mol. Its IUPAC name is (2R)-1-[(3R)-3-[1-[1-[1-(2,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)ethenyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(3R)-3-[1-[1-[1-(2,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)ethenyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol
• PubChem CID: 147316695
• Molecular Formula: C51H58Cl4F6N12O
• Molecular Weight: 1110.91 g/mol
• Exact Mass: 1108.35
• IUPAC Name: (2R)-1-[(3R)-3-[1-[1-[1-(2,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)ethenyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol
• SMILES: C=C(C1=C(Cl)C=C(Cl)C(C)C1)n1nc(C(F)(F)F)c2ncc(N3CC([C@H]4CC(C[C@H](c5ccc(Cl)cc5Cl)n5nc(C(F)(F)F)c6ncc(N7CC([C@H]8CCCN(C(C)C)C8)C7)nc65)CN(C[C@@H](C)O)C4)C3)nc21
• InChI: InChI=1S/C51H58Cl4F6N12O/c1-26(2)69-10-6-7-31(21-69)33-22-70(23-33)43-17-63-45-47(51(59,60)61)67-73(49(45)65-43)41(36-9-8-35(52)14-39(36)54)13-30-12-32(20-68(19-30)18-28(4)74)34-24-71(25-34)42-16-62-44-46(50(56,57)58)66-72(48(44)64-42)29(5)37-11-27(3)38(53)15-40(37)55/h8-9,14-17,26-28,30-34,41,74H,5-7,10-13,18-25H2,1-4H3/t27?,28-,30?,31+,32+,41-/m1/s1
• InChIKey: CYZVPWWQIVHDMD-FQBLIRKGSA-N
• XLogP: 11.43
• TPSA: 120.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.91
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-3-[1-[1-[1-(2,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)ethenyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[(3R)-3-[1-[1-[1-(2,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)ethenyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol (CID 147316695) is (2R)-1-[(3R)-3-[1-[1-[1-(2,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)ethenyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-[(3R)-3-[1-[1-[1-(2,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)ethenyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1-[(3R)-3-[1-[1-[1-(2,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)ethenyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol is C=C(C1=C(Cl)C=C(Cl)C(C)C1)n1nc(C(F)(F)F)c2ncc(N3CC([C@H]4CC(C[C@H](c5ccc(Cl)cc5Cl)n5nc(C(F)(F)F)c6ncc(N7CC([C@H]8CCCN(C(C)C)C8)C7)nc65)CN(C[C@@H](C)O)C4)C3)nc21.

What is the InChIKey of (2R)-1-[(3R)-3-[1-[1-[1-(2,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)ethenyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol?

The InChIKey is CYZVPWWQIVHDMD-FQBLIRKGSA-N. The full InChI is InChI=1S/C51H58Cl4F6N12O/c1-26(2)69-10-6-7-31(21-69)33-22-70(23-33)43-17-63-45-47(51(59,60)61)67-73(49(45)65-43)41(36-9-8-35(52)14-39(36)54)13-30-12-32(20-68(19-30)18-28(4)74)34-24-71(25-34)42-16-62-44-46(50(56,57)58)66-72(48(44)64-42)29(5)37-11-27(3)38(53)15-40(37)55/h8-9,14-17,26-28,30-34,41,74H,5-7,10-13,18-25H2,1-4H3/t27?,28-,30?,31+,32+,41-/m1/s1.

What are the key properties of (2R)-1-[(3R)-3-[1-[1-[1-(2,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)ethenyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol?

(2R)-1-[(3R)-3-[1-[1-[1-(2,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)ethenyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol has a molecular weight of 1110.91 g/mol, XLogP of 11.43, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3R)-3-[1-[1-[1-(2,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)ethenyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-propan-2-ylpiperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 147316695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).