(11R)-22-chloro-19-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-10-oxa-4-thia-6,8,19-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

C51H50ClFN6O5S — CID 161030282

About (11R)-22-chloro-19-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-10-oxa-4-thia-6,8,19-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-19-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-10-oxa-4-thia-6,8,19-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 161030282) has the molecular formula C51H50ClFN6O5S and a molecular weight of 913.52 g/mol. Its IUPAC name is (11R)-22-chloro-19-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-10-oxa-4-thia-6,8,19-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-19-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-10-oxa-4-thia-6,8,19-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: 161030282
• Molecular Formula: C51H50ClFN6O5S
• Molecular Weight: 913.52 g/mol
• Exact Mass: 912.32
• IUPAC Name: (11R)-22-chloro-19-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-10-oxa-4-thia-6,8,19-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: CCC1CCN(CCN2Cc3ccc(OCc4ccnc(-c5ccccc5OC)n4)c(c3)C[C@H](C(=O)O)Oc3ncnc4sc(-c5ccc(F)cc5)c(c34)-c3ccc(c(Cl)c3C)C2)CC1
• InChI: InChI=1S/C51H50ClFN6O5S/c1-4-32-18-21-58(22-19-32)23-24-59-27-33-9-16-41(63-29-38-17-20-54-48(57-38)40-7-5-6-8-42(40)62-3)36(25-33)26-43(51(60)61)64-49-45-44(39-15-12-35(28-59)46(52)31(39)2)47(65-50(45)56-30-55-49)34-10-13-37(53)14-11-34/h5-17,20,25,30,32,43H,4,18-19,21-24,26-29H2,1-3H3,(H,60,61)/t43-/m1/s1
• InChIKey: TZNFCOAXAKOINJ-VZUYHUTRSA-N
• XLogP: 10.68
• TPSA: 123.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.52
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (11R)-22-chloro-19-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-10-oxa-4-thia-6,8,19-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-19-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-10-oxa-4-thia-6,8,19-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 161030282) is (11R)-22-chloro-19-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-10-oxa-4-thia-6,8,19-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-19-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-10-oxa-4-thia-6,8,19-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-19-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-10-oxa-4-thia-6,8,19-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 CCC1CCN(CCN2Cc3ccc(OCc4ccnc(-c5ccccc5OC)n4)c(c3)C[C@H](C(=O)O)Oc3ncnc4sc(-c5ccc(F)cc5)c(c34)-c3ccc(c(Cl)c3C)C2)CC1.

What is the InChIKey of (11R)-22-chloro-19-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-10-oxa-4-thia-6,8,19-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 TZNFCOAXAKOINJ-VZUYHUTRSA-N. The full InChI is InChI=1S/C51H50ClFN6O5S/c1-4-32-18-21-58(22-19-32)23-24-59-27-33-9-16-41(63-29-38-17-20-54-48(57-38)40-7-5-6-8-42(40)62-3)36(25-33)26-43(51(60)61)64-49-45-44(39-15-12-35(28-59)46(52)31(39)2)47(65-50(45)56-30-55-49)34-10-13-37(53)14-11-34/h5-17,20,25,30,32,43H,4,18-19,21-24,26-29H2,1-3H3,(H,60,61)/t43-/m1/s1.

What are the key properties of (11R)-22-chloro-19-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-10-oxa-4-thia-6,8,19-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-19-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-10-oxa-4-thia-6,8,19-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 913.52 g/mol, XLogP of 10.68, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-22-chloro-19-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-10-oxa-4-thia-6,8,19-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 161030282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).