(2R)-2-[(8S)-5-(1,1-difluoropropyl)-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

C14H16F5N5O — CID 167319533

IUPAC(2R)-2-[(8S)-5-(1,1-difluoropropyl)-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
SMILESCCC(F)(F)c1nnc2n1C[C@H](C)n1c-2cnc1[C@@](C)(O)C(F)(F)F
InChIInChI=1S/C14H16F5N5O/c1-4-13(15,16)11-22-21-9-8-5-20-10(12(3,25)14(17,18)19)24(8)7(2)6-23(9)11/h5,7,25H,4,6H2,1-3H3/t7-,12+/m0/s1
InChIKeyHRGIGBPJUDXIJP-JVXZTZIISA-N
MW365.31 g/mol
LogP2.99
Rot. Bonds3

About (2R)-2-[(8S)-5-(1,1-difluoropropyl)-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-difluoropropyl)-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 167319533) has the molecular formula C14H16F5N5O and a molecular weight of 365.31 g/mol. Its IUPAC name is (2R)-2-[(8S)-5-(1,1-difluoropropyl)-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-difluoropropyl)-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 CID167319533
Molecular FormulaC14H16F5N5O
Molecular Weight365.31 g/mol
Exact Mass365.13
IUPAC Name(2R)-2-[(8S)-5-(1,1-difluoropropyl)-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
SMILESCCC(F)(F)c1nnc2n1C[C@H](C)n1c-2cnc1[C@@](C)(O)C(F)(F)F
InChIInChI=1S/C14H16F5N5O/c1-4-13(15,16)11-22-21-9-8-5-20-10(12(3,25)14(17,18)19)24(8)7(2)6-23(9)11/h5,7,25H,4,6H2,1-3H3/t7-,12+/m0/s1
InChIKeyHRGIGBPJUDXIJP-JVXZTZIISA-N
XLogP2.99
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(8S)-5-(1,1-difluoropropyl)-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-difluoropropyl)-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-difluoropropyl)-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 167319533) is (2R)-2-[(8S)-5-(1,1-difluoropropyl)-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-difluoropropyl)-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-difluoropropyl)-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 CCC(F)(F)c1nnc2n1C[C@H](C)n1c-2cnc1[C@@](C)(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[(8S)-5-(1,1-difluoropropyl)-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 HRGIGBPJUDXIJP-JVXZTZIISA-N. The full InChI is InChI=1S/C14H16F5N5O/c1-4-13(15,16)11-22-21-9-8-5-20-10(12(3,25)14(17,18)19)24(8)7(2)6-23(9)11/h5,7,25H,4,6H2,1-3H3/t7-,12+/m0/s1.
What are the key properties of (2R)-2-[(8S)-5-(1,1-difluoropropyl)-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-difluoropropyl)-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 365.31 g/mol, XLogP of 2.99, 3 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-difluoropropyl)-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 167319533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).