(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

C23H19ClF2N6O4S — CID 158253858

IUPAC(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
SMILESCOc1ccnc2c1OC[C@H](c1ccc(F)cc1F)n1c(CS(=O)(=O)CCc3ncc(Cl)cn3)nnc1-2
InChIInChI=1S/C23H19ClF2N6O4S/c1-35-18-4-6-27-21-22(18)36-11-17(15-3-2-14(25)8-16(15)26)32-20(30-31-23(21)32)12-37(33,34)7-5-19-28-9-13(24)10-29-19/h2-4,6,8-10,17H,5,7,11-12H2,1H3/t17-/m1/s1
InChIKeyGHAPYKIFRKPQJN-QGZVFWFLSA-N
MW548.96 g/mol
LogP3.21
Rot. Bonds7

About (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

(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 (PubChem CID 158253858) has the molecular formula C23H19ClF2N6O4S and a molecular weight of 548.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158253858
Molecular FormulaC23H19ClF2N6O4S
Molecular Weight548.96 g/mol
Exact Mass548.08
IUPAC Name(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
SMILESCOc1ccnc2c1OC[C@H](c1ccc(F)cc1F)n1c(CS(=O)(=O)CCc3ncc(Cl)cn3)nnc1-2
InChIInChI=1S/C23H19ClF2N6O4S/c1-35-18-4-6-27-21-22(18)36-11-17(15-3-2-14(25)8-16(15)26)32-20(30-31-23(21)32)12-37(33,34)7-5-19-28-9-13(24)10-29-19/h2-4,6,8-10,17H,5,7,11-12H2,1H3/t17-/m1/s1
InChIKeyGHAPYKIFRKPQJN-QGZVFWFLSA-N
XLogP3.21
TPSA121.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.96
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccnc2c1OC[C@H](c1ccc(F)cc1F)n1c(CS(=O)(=O)CCc3ncc(Cl)cn3)nnc1-2.
What is the InChIKey of (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?
The InChIKey is GHAPYKIFRKPQJN-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H19ClF2N6O4S/c1-35-18-4-6-27-21-22(18)36-11-17(15-3-2-14(25)8-16(15)26)32-20(30-31-23(21)32)12-37(33,34)7-5-19-28-9-13(24)10-29-19/h2-4,6,8-10,17H,5,7,11-12H2,1H3/t17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 548.96 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158253858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).