tert-butyl (11R,20R)-23,26-dichloro-14-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate

C51H52Cl2F3N7O6S — CID 175966315

About tert-butyl (11R,20R)-23,26-dichloro-14-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate

tert-butyl (11R,20R)-23,26-dichloro-14-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate (PubChem CID 175966315) has the molecular formula C51H52Cl2F3N7O6S and a molecular weight of 1018.99 g/mol. Its IUPAC name is tert-butyl (11R,20R)-23,26-dichloro-14-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (11R,20R)-23,26-dichloro-14-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate
• PubChem CID: 175966315
• Molecular Formula: C51H52Cl2F3N7O6S
• Molecular Weight: 1018.99 g/mol
• Exact Mass: 1017.30
• IUPAC Name: tert-butyl (11R,20R)-23,26-dichloro-14-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate
• SMILES: Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)OC(C)(C)C)Cc1cc(ccc1OCc1ccnc(N3CC4C(C3)C4(F)F)n1)OC[C@@H](CN1CCN(C)CC1)O2
• InChI: InChI=1S/C51H52Cl2F3N7O6S/c1-27-39-28(2)43(53)44(42(27)52)67-34(21-62-17-15-61(6)16-18-62)25-65-33-11-12-37(66-24-32-13-14-57-49(60-32)63-22-35-36(23-63)51(35,55)56)30(19-33)20-38(48(64)69-50(3,4)5)68-46-41-40(39)45(70-47(41)59-26-58-46)29-7-9-31(54)10-8-29/h7-14,19,26,34-36,38H,15-18,20-25H2,1-6H3/t34-,35?,36?,38-/m1/s1
• InChIKey: SURBBOHVSLCYNW-URFGPKGCSA-N
• XLogP: 9.88
• TPSA: 124.50 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.99
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R,20R)-23,26-dichloro-14-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

The IUPAC name of tert-butyl (11R,20R)-23,26-dichloro-14-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate (CID 175966315) is tert-butyl (11R,20R)-23,26-dichloro-14-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate.

What is the SMILES notation for tert-butyl (11R,20R)-23,26-dichloro-14-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

The canonical SMILES for tert-butyl (11R,20R)-23,26-dichloro-14-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate is Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)OC(C)(C)C)Cc1cc(ccc1OCc1ccnc(N3CC4C(C3)C4(F)F)n1)OC[C@@H](CN1CCN(C)CC1)O2.

What is the InChIKey of tert-butyl (11R,20R)-23,26-dichloro-14-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

The InChIKey is SURBBOHVSLCYNW-URFGPKGCSA-N. The full InChI is InChI=1S/C51H52Cl2F3N7O6S/c1-27-39-28(2)43(53)44(42(27)52)67-34(21-62-17-15-61(6)16-18-62)25-65-33-11-12-37(66-24-32-13-14-57-49(60-32)63-22-35-36(23-63)51(35,55)56)30(19-33)20-38(48(64)69-50(3,4)5)68-46-41-40(39)45(70-47(41)59-26-58-46)29-7-9-31(54)10-8-29/h7-14,19,26,34-36,38H,15-18,20-25H2,1-6H3/t34-,35?,36?,38-/m1/s1.

What are the key properties of tert-butyl (11R,20R)-23,26-dichloro-14-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

tert-butyl (11R,20R)-23,26-dichloro-14-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate has a molecular weight of 1018.99 g/mol, XLogP of 9.88, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (11R,20R)-23,26-dichloro-14-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate is sourced from PubChem (CID 175966315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).