[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane

C23H26F2N6OS3 — CID 157296641

IUPAC[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane
SMILESO=C(c1ccc2cnccc2c1)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2.S.S.S
InChIInChI=1S/C23H20F2N6O.3H2S/c24-21(25)18-10-20(31-23(29-18)27-12-28-31)17-5-3-16-4-6-19(17)30(16)22(32)14-1-2-15-11-26-8-7-13(15)9-14;;;/h1-2,7-12,16-17,19,21H,3-6H2;3*1H2/t16-,17-,19-;;;/m0.../s1
InChIKeyBBKQOLONSFKWJL-OQCMFEFTSA-N
MW536.70 g/mol
LogP4.50
Rot. Bonds3

About [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane

[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane (PubChem CID 157296641) has the molecular formula C23H26F2N6OS3 and a molecular weight of 536.70 g/mol. Its IUPAC name is [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane.

Molecular Properties

Compound Name[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane
PubChem CID157296641
Molecular FormulaC23H26F2N6OS3
Molecular Weight536.70 g/mol
Exact Mass536.13
IUPAC Name[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane
SMILESO=C(c1ccc2cnccc2c1)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2.S.S.S
InChIInChI=1S/C23H20F2N6O.3H2S/c24-21(25)18-10-20(31-23(29-18)27-12-28-31)17-5-3-16-4-6-19(17)30(16)22(32)14-1-2-15-11-26-8-7-13(15)9-14;;;/h1-2,7-12,16-17,19,21H,3-6H2;3*1H2/t16-,17-,19-;;;/m0.../s1
InChIKeyBBKQOLONSFKWJL-OQCMFEFTSA-N
XLogP4.50
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane?
The IUPAC name of [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane (CID 157296641) is [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane.
What is the SMILES notation for [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane?
The canonical SMILES for [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane is O=C(c1ccc2cnccc2c1)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2.S.S.S.
What is the InChIKey of [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane?
The InChIKey is BBKQOLONSFKWJL-OQCMFEFTSA-N. The full InChI is InChI=1S/C23H20F2N6O.3H2S/c24-21(25)18-10-20(31-23(29-18)27-12-28-31)17-5-3-16-4-6-19(17)30(16)22(32)14-1-2-15-11-26-8-7-13(15)9-14;;;/h1-2,7-12,16-17,19,21H,3-6H2;3*1H2/t16-,17-,19-;;;/m0.../s1.
What are the key properties of [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane?
[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane has a molecular weight of 536.70 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane is sourced from PubChem (CID 157296641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).