(2R)-2-[(8S)-5-cyclopropyl-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

C14H16F3N5O — CID 167319602

IUPAC(2R)-2-[(8S)-5-cyclopropyl-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(nnc2C2CC2)-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C14H16F3N5O/c1-7-6-21-10(8-3-4-8)19-20-11(21)9-5-18-12(22(7)9)13(2,23)14(15,16)17/h5,7-8,23H,3-4,6H2,1-2H3/t7-,13+/m0/s1
InChIKeyCMJJXHIMQSCFCZ-WPPNPWJKSA-N
MW327.31 g/mol
LogP2.36
Rot. Bonds2

About (2R)-2-[(8S)-5-cyclopropyl-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-cyclopropyl-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 167319602) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is (2R)-2-[(8S)-5-cyclopropyl-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-cyclopropyl-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 CID167319602
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name(2R)-2-[(8S)-5-cyclopropyl-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(nnc2C2CC2)-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C14H16F3N5O/c1-7-6-21-10(8-3-4-8)19-20-11(21)9-5-18-12(22(7)9)13(2,23)14(15,16)17/h5,7-8,23H,3-4,6H2,1-2H3/t7-,13+/m0/s1
InChIKeyCMJJXHIMQSCFCZ-WPPNPWJKSA-N
XLogP2.36
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(8S)-5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 167319602) is (2R)-2-[(8S)-5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(nnc2C2CC2)-c2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of (2R)-2-[(8S)-5-cyclopropyl-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 CMJJXHIMQSCFCZ-WPPNPWJKSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-7-6-21-10(8-3-4-8)19-20-11(21)9-5-18-12(22(7)9)13(2,23)14(15,16)17/h5,7-8,23H,3-4,6H2,1-2H3/t7-,13+/m0/s1.
What are the key properties of (2R)-2-[(8S)-5-cyclopropyl-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-cyclopropyl-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 327.31 g/mol, XLogP of 2.36, 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-cyclopropyl-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 167319602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).