(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide

C23H27ClF3N7O6S — CID 155143765

About (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 155143765) has the molecular formula C23H27ClF3N7O6S and a molecular weight of 622.03 g/mol. Its IUPAC name is (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
• PubChem CID: 155143765
• Molecular Formula: C23H27ClF3N7O6S
• Molecular Weight: 622.03 g/mol
• Exact Mass: 621.14
• IUPAC Name: (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
• SMILES: COC[C@H]1COc2c(ccnc2OCC(F)(F)F)-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(Cl)cn3)n21
• InChI: InChI=1S/C23H27ClF3N7O6S/c1-12(2)40-17(19-29-7-14(24)8-30-19)13(3)41(35,36)33-22-32-31-20-16-5-6-28-21(39-11-23(25,26)27)18(16)38-10-15(9-37-4)34(20)22/h5-8,12-13,15,17H,9-11H2,1-4H3,(H,32,33)/t13-,15-,17+/m0/s1
• InChIKey: NSSOQJCWPGDZLQ-JLJPHGGASA-N
• XLogP: 3.60
• TPSA: 152.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.03
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide?

The IUPAC name of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide (CID 155143765) is (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide.

What is the SMILES notation for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide?

The canonical SMILES for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide is COC[C@H]1COc2c(ccnc2OCC(F)(F)F)-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(Cl)cn3)n21.

What is the InChIKey of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide?

The InChIKey is NSSOQJCWPGDZLQ-JLJPHGGASA-N. The full InChI is InChI=1S/C23H27ClF3N7O6S/c1-12(2)40-17(19-29-7-14(24)8-30-19)13(3)41(35,36)33-22-32-31-20-16-5-6-28-21(39-11-23(25,26)27)18(16)38-10-15(9-37-4)34(20)22/h5-8,12-13,15,17H,9-11H2,1-4H3,(H,32,33)/t13-,15-,17+/m0/s1.

What are the key properties of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide?

(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 622.03 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 155143765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).