(2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C48H41ClF4N6O7S — CID 155324743

About (2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

(2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 155324743) has the molecular formula C48H41ClF4N6O7S and a molecular weight of 957.40 g/mol. Its IUPAC name is (2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 155324743
• Molecular Formula: C48H41ClF4N6O7S
• Molecular Weight: 957.40 g/mol
• Exact Mass: 956.24
• IUPAC Name: (2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc4c5ccc(F)c(OCC(F)(F)F)c5c5c(Cl)c(OCCN6CCN(C)CC6)ccc5c4c23)C(=O)O)n1
• InChI: InChI=1S/C48H41ClF4N6O7S/c1-58-17-19-59(20-18-58)21-22-63-35-14-12-30-37(41(35)49)38-31(11-13-32(50)42(38)65-25-48(51,52)53)43-39(30)40-45(55-26-56-46(40)67-43)66-36(47(60)61)23-27-7-3-5-9-33(27)64-24-28-15-16-54-44(57-28)29-8-4-6-10-34(29)62-2/h3-16,26,36H,17-25H2,1-2H3,(H,60,61)/t36-/m1/s1
• InChIKey: YZSPCNPIYMXFEN-PSXMRANNSA-N
• XLogP: 9.63
• TPSA: 141.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.40
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of (2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 155324743) is (2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for (2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for (2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc4c5ccc(F)c(OCC(F)(F)F)c5c5c(Cl)c(OCCN6CCN(C)CC6)ccc5c4c23)C(=O)O)n1.

What is the InChIKey of (2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is YZSPCNPIYMXFEN-PSXMRANNSA-N. The full InChI is InChI=1S/C48H41ClF4N6O7S/c1-58-17-19-59(20-18-58)21-22-63-35-14-12-30-37(41(35)49)38-31(11-13-32(50)42(38)65-25-48(51,52)53)43-39(30)40-45(55-26-56-46(40)67-43)66-36(47(60)61)23-27-7-3-5-9-33(27)64-24-28-15-16-54-44(57-28)29-8-4-6-10-34(29)62-2/h3-16,26,36H,17-25H2,1-2H3,(H,60,61)/t36-/m1/s1.

What are the key properties of (2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

(2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 957.40 g/mol, XLogP of 9.63, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 155324743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).