(11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid

C45H44ClF4N7O5S — CID 155058763

About (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid

(11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid (PubChem CID 155058763) has the molecular formula C45H44ClF4N7O5S and a molecular weight of 906.40 g/mol. Its IUPAC name is (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid
• PubChem CID: 155058763
• Molecular Formula: C45H44ClF4N7O5S
• Molecular Weight: 906.40 g/mol
• Exact Mass: 905.27
• IUPAC Name: (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid
• SMILES: Cc1c2ccc(c1Cl)N(CCN1CCN(C)CC1)CCc1ccc(OCc3ccnc(OCCC(F)(F)F)n3)c(c1)C[C@H](C(=O)O)Oc1ncnc3sc(-c4ccc(F)cc4)c-2c13
• InChI: InChI=1S/C45H44ClF4N7O5S/c1-27-33-8-9-34(39(27)46)57(21-20-56-18-16-55(2)17-19-56)15-12-28-3-10-35(61-25-32-11-14-51-44(54-32)60-22-13-45(48,49)50)30(23-28)24-36(43(58)59)62-41-38-37(33)40(63-42(38)53-26-52-41)29-4-6-31(47)7-5-29/h3-11,14,23,26,36H,12-13,15-22,24-25H2,1-2H3,(H,58,59)/t36-/m1/s1
• InChIKey: IVMSLHUMVUSDGT-PSXMRANNSA-N
• XLogP: 8.51
• TPSA: 126.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.40
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid?

The IUPAC name of (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid (CID 155058763) is (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid.

What is the SMILES notation for (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid?

The canonical SMILES for (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid is Cc1c2ccc(c1Cl)N(CCN1CCN(C)CC1)CCc1ccc(OCc3ccnc(OCCC(F)(F)F)n3)c(c1)C[C@H](C(=O)O)Oc1ncnc3sc(-c4ccc(F)cc4)c-2c13.

What is the InChIKey of (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid?

The InChIKey is IVMSLHUMVUSDGT-PSXMRANNSA-N. The full InChI is InChI=1S/C45H44ClF4N7O5S/c1-27-33-8-9-34(39(27)46)57(21-20-56-18-16-55(2)17-19-56)15-12-28-3-10-35(61-25-32-11-14-51-44(54-32)60-22-13-45(48,49)50)30(23-28)24-36(43(58)59)62-41-38-37(33)40(63-42(38)53-26-52-41)29-4-6-31(47)7-5-29/h3-11,14,23,26,36H,12-13,15-22,24-25H2,1-2H3,(H,58,59)/t36-/m1/s1.

What are the key properties of (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid?

(11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid has a molecular weight of 906.40 g/mol, XLogP of 8.51, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid is sourced from PubChem (CID 155058763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).