(5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C21H31F2N5 — CID 136815435

IUPAC(5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC1(C)[C@@H]2CC=C(CN3CCC[C@H]([C@@H]4C[C@H](C(F)F)n5ncnc5N4)C3)[C@@H]1C2
InChIInChI=1S/C21H31F2N5/c1-21(2)15-6-5-13(16(21)8-15)10-27-7-3-4-14(11-27)17-9-18(19(22)23)28-20(26-17)24-12-25-28/h5,12,14-19H,3-4,6-11H2,1-2H3,(H,24,25,26)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyNDJIUGRAAGKUEC-FLXSYLCISA-N
MW391.51 g/mol
LogP3.97
Rot. Bonds4

About (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136815435) has the molecular formula C21H31F2N5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136815435
Molecular FormulaC21H31F2N5
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name(5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC1(C)[C@@H]2CC=C(CN3CCC[C@H]([C@@H]4C[C@H](C(F)F)n5ncnc5N4)C3)[C@@H]1C2
InChIInChI=1S/C21H31F2N5/c1-21(2)15-6-5-13(16(21)8-15)10-27-7-3-4-14(11-27)17-9-18(19(22)23)28-20(26-17)24-12-25-28/h5,12,14-19H,3-4,6-11H2,1-2H3,(H,24,25,26)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyNDJIUGRAAGKUEC-FLXSYLCISA-N
XLogP3.97
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136815435) is (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CC1(C)[C@@H]2CC=C(CN3CCC[C@H]([C@@H]4C[C@H](C(F)F)n5ncnc5N4)C3)[C@@H]1C2.
What is the InChIKey of (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NDJIUGRAAGKUEC-FLXSYLCISA-N. The full InChI is InChI=1S/C21H31F2N5/c1-21(2)15-6-5-13(16(21)8-15)10-27-7-3-4-14(11-27)17-9-18(19(22)23)28-20(26-17)24-12-25-28/h5,12,14-19H,3-4,6-11H2,1-2H3,(H,24,25,26)/t14-,15+,16-,17-,18+/m0/s1.
What are the key properties of (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 391.51 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136815435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).