(7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene

C26H25ClF2N6O4S — CID 158652016

IUPAC(7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene
SMILESCC(C)O[C@@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc2n1[C@H](c1ccc(F)cc1F)COc1cccnc1-2
InChIInChI=1S/C26H25ClF2N6O4S/c1-14(2)39-24(25-31-10-16(27)11-32-25)15(3)40(36,37)13-22-33-34-26-23-21(5-4-8-30-23)38-12-20(35(22)26)18-7-6-17(28)9-19(18)29/h4-11,14-15,20,24H,12-13H2,1-3H3/t15-,20-,24+/m0/s1
InChIKeyIBRBWSGDMYDKLP-IJHUGTEESA-N
MW591.04 g/mol
LogP4.51
Rot. Bonds8

About (7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene

(7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene (PubChem CID 158652016) has the molecular formula C26H25ClF2N6O4S and a molecular weight of 591.04 g/mol. Its IUPAC name is (7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene.

Molecular Properties

Compound Name(7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene
PubChem CID158652016
Molecular FormulaC26H25ClF2N6O4S
Molecular Weight591.04 g/mol
Exact Mass590.13
IUPAC Name(7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene
SMILESCC(C)O[C@@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc2n1[C@H](c1ccc(F)cc1F)COc1cccnc1-2
InChIInChI=1S/C26H25ClF2N6O4S/c1-14(2)39-24(25-31-10-16(27)11-32-25)15(3)40(36,37)13-22-33-34-26-23-21(5-4-8-30-23)38-12-20(35(22)26)18-7-6-17(28)9-19(18)29/h4-11,14-15,20,24H,12-13H2,1-3H3/t15-,20-,24+/m0/s1
InChIKeyIBRBWSGDMYDKLP-IJHUGTEESA-N
XLogP4.51
TPSA121.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.04
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene?
The IUPAC name of (7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene (CID 158652016) is (7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene.
What is the SMILES notation for (7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene?
The canonical SMILES for (7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene is CC(C)O[C@@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc2n1[C@H](c1ccc(F)cc1F)COc1cccnc1-2.
What is the InChIKey of (7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene?
The InChIKey is IBRBWSGDMYDKLP-IJHUGTEESA-N. The full InChI is InChI=1S/C26H25ClF2N6O4S/c1-14(2)39-24(25-31-10-16(27)11-32-25)15(3)40(36,37)13-22-33-34-26-23-21(5-4-8-30-23)38-12-20(35(22)26)18-7-6-17(28)9-19(18)29/h4-11,14-15,20,24H,12-13H2,1-3H3/t15-,20-,24+/m0/s1.
What are the key properties of (7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene?
(7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene has a molecular weight of 591.04 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-7-(2,4-difluorophenyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene is sourced from PubChem (CID 158652016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).