(2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid

C40H35ClF4N6O6S — CID 138664781

About (2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid

(2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid (PubChem CID 138664781) has the molecular formula C40H35ClF4N6O6S and a molecular weight of 839.27 g/mol. Its IUPAC name is (2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid
• PubChem CID: 138664781
• Molecular Formula: C40H35ClF4N6O6S
• Molecular Weight: 839.27 g/mol
• Exact Mass: 838.20
• IUPAC Name: (2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid
• SMILES: CN1CCN(CCOc2ccc3c(c2Cl)c2cc(F)oc2c2sc4ncnc(O[C@@H](C(=O)O)C5(c6ccccc6OCc6ccnn6CC(F)(F)F)CC5)c4c32)CC1
• InChI: InChI=1S/C40H35ClF4N6O6S/c1-49-12-14-50(15-13-49)16-17-54-27-7-6-23-29(32(27)41)24-18-28(42)56-33(24)34-30(23)31-36(46-21-47-37(31)58-34)57-35(38(52)53)39(9-10-39)25-4-2-3-5-26(25)55-19-22-8-11-48-51(22)20-40(43,44)45/h2-8,11,18,21,35H,9-10,12-17,19-20H2,1H3,(H,52,53)/t35-/m0/s1
• InChIKey: BUMVJXWNDARFBX-DHUJRADRSA-N
• XLogP: 8.06
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.27
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid?

The IUPAC name of (2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid (CID 138664781) is (2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid.

What is the SMILES notation for (2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid?

The canonical SMILES for (2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid is CN1CCN(CCOc2ccc3c(c2Cl)c2cc(F)oc2c2sc4ncnc(O[C@@H](C(=O)O)C5(c6ccccc6OCc6ccnn6CC(F)(F)F)CC5)c4c32)CC1.

What is the InChIKey of (2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid?

The InChIKey is BUMVJXWNDARFBX-DHUJRADRSA-N. The full InChI is InChI=1S/C40H35ClF4N6O6S/c1-49-12-14-50(15-13-49)16-17-54-27-7-6-23-29(32(27)41)24-18-28(42)56-33(24)34-30(23)31-36(46-21-47-37(31)58-34)57-35(38(52)53)39(9-10-39)25-4-2-3-5-26(25)55-19-22-8-11-48-51(22)20-40(43,44)45/h2-8,11,18,21,35H,9-10,12-17,19-20H2,1H3,(H,52,53)/t35-/m0/s1.

What are the key properties of (2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid?

(2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid has a molecular weight of 839.27 g/mol, XLogP of 8.06, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 138664781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).