(1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

C22H27F2N7O5S — CID 155160529

IUPAC(1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
SMILESCOC[C@@H]1COc2cc(F)c(F)nc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(C)cn3)n21
InChIInChI=1S/C22H27F2N7O5S/c1-11(2)36-18(20-25-7-12(3)8-26-20)13(4)37(32,33)30-22-29-28-21-17-16(6-15(23)19(24)27-17)35-10-14(9-34-5)31(21)22/h6-8,11,13-14,18H,9-10H2,1-5H3,(H,29,30)/t13-,14+,18+/m0/s1
InChIKeyQQVHRFKQHMXDGD-PMUMKWKESA-N
MW539.57 g/mol
LogP2.59
Rot. Bonds9

About (1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 155160529) has the molecular formula C22H27F2N7O5S and a molecular weight of 539.57 g/mol. Its IUPAC name is (1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
PubChem CID155160529
Molecular FormulaC22H27F2N7O5S
Molecular Weight539.57 g/mol
Exact Mass539.18
IUPAC Name(1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
SMILESCOC[C@@H]1COc2cc(F)c(F)nc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(C)cn3)n21
InChIInChI=1S/C22H27F2N7O5S/c1-11(2)36-18(20-25-7-12(3)8-26-20)13(4)37(32,33)30-22-29-28-21-17-16(6-15(23)19(24)27-17)35-10-14(9-34-5)31(21)22/h6-8,11,13-14,18H,9-10H2,1-5H3,(H,29,30)/t13-,14+,18+/m0/s1
InChIKeyQQVHRFKQHMXDGD-PMUMKWKESA-N
XLogP2.59
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
The IUPAC name of (1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 155160529) is (1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.
What is the SMILES notation for (1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
The canonical SMILES for (1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is COC[C@@H]1COc2cc(F)c(F)nc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(C)cn3)n21.
What is the InChIKey of (1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
The InChIKey is QQVHRFKQHMXDGD-PMUMKWKESA-N. The full InChI is InChI=1S/C22H27F2N7O5S/c1-11(2)36-18(20-25-7-12(3)8-26-20)13(4)37(32,33)30-22-29-28-21-17-16(6-15(23)19(24)27-17)35-10-14(9-34-5)31(21)22/h6-8,11,13-14,18H,9-10H2,1-5H3,(H,29,30)/t13-,14+,18+/m0/s1.
What are the key properties of (1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
(1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 539.57 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N-[(7R)-12,13-difluoro-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 155160529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).