2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide

C19H19ClF3N7O5S — CID 155143872

IUPAC2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide
SMILESCOC[C@@H]1COc2c(OCC(F)(F)F)ccnc2-c2nnc(NS(=O)(=O)CCc3ncc(Cl)cn3)n21
InChIInChI=1S/C19H19ClF3N7O5S/c1-33-8-12-9-34-16-13(35-10-19(21,22)23)2-4-24-15(16)17-27-28-18(30(12)17)29-36(31,32)5-3-14-25-6-11(20)7-26-14/h2,4,6-7,12H,3,5,8-10H2,1H3,(H,28,29)/t12-/m1/s1
InChIKeyWBIGFAXYXQCINF-GFCCVEGCSA-N
MW549.92 g/mol
LogP2.29
Rot. Bonds9

About 2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide

2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide (PubChem CID 155143872) has the molecular formula C19H19ClF3N7O5S and a molecular weight of 549.92 g/mol. Its IUPAC name is 2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide
PubChem CID155143872
Molecular FormulaC19H19ClF3N7O5S
Molecular Weight549.92 g/mol
Exact Mass549.08
IUPAC Name2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide
SMILESCOC[C@@H]1COc2c(OCC(F)(F)F)ccnc2-c2nnc(NS(=O)(=O)CCc3ncc(Cl)cn3)n21
InChIInChI=1S/C19H19ClF3N7O5S/c1-33-8-12-9-34-16-13(35-10-19(21,22)23)2-4-24-15(16)17-27-28-18(30(12)17)29-36(31,32)5-3-14-25-6-11(20)7-26-14/h2,4,6-7,12H,3,5,8-10H2,1H3,(H,28,29)/t12-/m1/s1
InChIKeyWBIGFAXYXQCINF-GFCCVEGCSA-N
XLogP2.29
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.92
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide with MolForge

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Related Compounds

2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide
CID 142580030
2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-propan-2-yloxy-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide
CID 142579825
(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
(7S)-5-[2-(5-chloropyrimidin-2-yl)ethylsulfonylmethyl]-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 158253858
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 142579851
2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide
CID 142579991
1-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(2,4-difluorophenyl)-11-methoxy-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 155143873
(1S,2S)-N-[(7S)-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 142579974
N-[(7S)-7-(methoxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 155143802
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 142579973
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-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 155143879
(1S,2S)-N-[(7R)-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 142579850

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide?
The IUPAC name of 2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide (CID 155143872) is 2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide.
What is the SMILES notation for 2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide?
The canonical SMILES for 2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide is COC[C@@H]1COc2c(OCC(F)(F)F)ccnc2-c2nnc(NS(=O)(=O)CCc3ncc(Cl)cn3)n21.
What is the InChIKey of 2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide?
The InChIKey is WBIGFAXYXQCINF-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19ClF3N7O5S/c1-33-8-12-9-34-16-13(35-10-19(21,22)23)2-4-24-15(16)17-27-28-18(30(12)17)29-36(31,32)5-3-14-25-6-11(20)7-26-14/h2,4,6-7,12H,3,5,8-10H2,1H3,(H,28,29)/t12-/m1/s1.
What are the key properties of 2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide?
2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide has a molecular weight of 549.92 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide is sourced from PubChem (CID 155143872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).