(2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol

C13H14F5N5O — CID 167319557

IUPAC(2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@H]1Cn2c(nnc2C(C)(F)F)-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C13H14F5N5O/c1-6-5-22-8(20-21-10(22)12(3,14)15)7-4-19-9(23(6)7)11(2,24)13(16,17)18/h4,6,24H,5H2,1-3H3/t6-,11+/m0/s1
InChIKeyRGNMCARMIWWKDV-UPONEAKYSA-N
MW351.28 g/mol
LogP2.60
Rot. Bonds2

About (2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol

(2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 167319557) has the molecular formula C13H14F5N5O and a molecular weight of 351.28 g/mol. Its IUPAC name is (2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID167319557
Molecular FormulaC13H14F5N5O
Molecular Weight351.28 g/mol
Exact Mass351.11
IUPAC Name(2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@H]1Cn2c(nnc2C(C)(F)F)-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C13H14F5N5O/c1-6-5-22-8(20-21-10(22)12(3,14)15)7-4-19-9(23(6)7)11(2,24)13(16,17)18/h4,6,24H,5H2,1-3H3/t6-,11+/m0/s1
InChIKeyRGNMCARMIWWKDV-UPONEAKYSA-N
XLogP2.60
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol (CID 167319557) is (2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol is C[C@H]1Cn2c(nnc2C(C)(F)F)-c2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of (2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is RGNMCARMIWWKDV-UPONEAKYSA-N. The full InChI is InChI=1S/C13H14F5N5O/c1-6-5-22-8(20-21-10(22)12(3,14)15)7-4-19-9(23(6)7)11(2,24)13(16,17)18/h4,6,24H,5H2,1-3H3/t6-,11+/m0/s1.
What are the key properties of (2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol?
(2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 351.28 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(8S)-5-(1,1-difluoroethyl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 167319557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).