(11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid

C44H40ClF4N7O7S — CID 137498678

About (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid

(11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid (PubChem CID 137498678) has the molecular formula C44H40ClF4N7O7S and a molecular weight of 922.36 g/mol. Its IUPAC name is (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
• PubChem CID: 137498678
• Molecular Formula: C44H40ClF4N7O7S
• Molecular Weight: 922.36 g/mol
• Exact Mass: 921.23
• IUPAC Name: (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
• SMILES: Cc1c2ccc(c1Cl)N(CCN1CCNCC1)C(=O)COc1ccc(OCc3ccnc(OCCC(F)(F)F)n3)c(c1)C[C@H](C(=O)O)Oc1ncnc3sc(-c4ccc(F)cc4)c-2c13
• InChI: InChI=1S/C44H40ClF4N7O7S/c1-25-31-7-8-32(38(25)45)56(18-17-55-15-13-50-14-16-55)35(57)23-61-30-6-9-33(62-22-29-10-12-51-43(54-29)60-19-11-44(47,48)49)27(20-30)21-34(42(58)59)63-40-37-36(31)39(64-41(37)53-24-52-40)26-2-4-28(46)5-3-26/h2-10,12,20,24,34,50H,11,13-19,21-23H2,1H3,(H,58,59)/t34-/m1/s1
• InChIKey: SEFVGSGNPQFPKD-UUWRZZSWSA-N
• XLogP: 7.53
• TPSA: 161.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.36
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The IUPAC name of (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid (CID 137498678) is (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid.

What is the SMILES notation for (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The canonical SMILES for (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid is Cc1c2ccc(c1Cl)N(CCN1CCNCC1)C(=O)COc1ccc(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)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The InChIKey is SEFVGSGNPQFPKD-UUWRZZSWSA-N. The full InChI is InChI=1S/C44H40ClF4N7O7S/c1-25-31-7-8-32(38(25)45)56(18-17-55-15-13-50-14-16-55)35(57)23-61-30-6-9-33(62-22-29-10-12-51-43(54-29)60-19-11-44(47,48)49)27(20-30)21-34(42(58)59)63-40-37-36(31)39(64-41(37)53-24-52-40)26-2-4-28(46)5-3-26/h2-10,12,20,24,34,50H,11,13-19,21-23H2,1H3,(H,58,59)/t34-/m1/s1.

What are the key properties of (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

(11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid has a molecular weight of 922.36 g/mol, XLogP of 7.53, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid is sourced from PubChem (CID 137498678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).