(11R,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[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

C44H41ClF4N6O7S — CID 137499041

About (11R,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[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,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[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 137499041) has the molecular formula C44H41ClF4N6O7S and a molecular weight of 909.36 g/mol. Its IUPAC name is (11R,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[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,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[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: 137499041
• Molecular Formula: C44H41ClF4N6O7S
• Molecular Weight: 909.36 g/mol
• Exact Mass: 908.24
• IUPAC Name: (11R,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[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)O[C@@H](CN1CCN(C)CC1)COc1ccc(OCc3ccnc(OCCC(F)(F)F)n3)c(c1)C[C@H](C(=O)O)Oc1ncnc3sc(-c4ccc(F)cc4)c-2c13
• InChI: InChI=1S/C44H41ClF4N6O7S/c1-25-32-8-10-34(38(25)45)61-31(21-55-16-14-54(2)15-17-55)23-59-30-7-9-33(60-22-29-11-13-50-43(53-29)58-18-12-44(47,48)49)27(19-30)20-35(42(56)57)62-40-37-36(32)39(63-41(37)52-24-51-40)26-3-5-28(46)6-4-26/h3-11,13,19,24,31,35H,12,14-18,20-23H2,1-2H3,(H,56,57)/t31-,35+/m0/s1
• InChIKey: FWAWSLXDHYGOHT-MFACQUFMSA-N
• XLogP: 8.29
• TPSA: 141.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.36
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (11R,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[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,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[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 137499041) is (11R,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[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,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[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,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[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)O[C@@H](CN1CCN(C)CC1)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,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[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 FWAWSLXDHYGOHT-MFACQUFMSA-N. The full InChI is InChI=1S/C44H41ClF4N6O7S/c1-25-32-8-10-34(38(25)45)61-31(21-55-16-14-54(2)15-17-55)23-59-30-7-9-33(60-22-29-11-13-50-43(53-29)58-18-12-44(47,48)49)27(19-30)20-35(42(56)57)62-40-37-36(32)39(63-41(37)52-24-51-40)26-3-5-28(46)6-4-26/h3-11,13,19,24,31,35H,12,14-18,20-23H2,1-2H3,(H,56,57)/t31-,35+/m0/s1.

What are the key properties of (11R,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[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,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[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 909.36 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[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 137499041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).