[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone

C19H17F2N7OS — CID 139482449

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]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone
SMILESO=C(c1cn2ccsc2n1)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2
InChIInChI=1S/C19H17F2N7OS/c20-16(21)12-7-15(28-18(24-12)22-9-23-28)11-3-1-10-2-4-14(11)27(10)17(29)13-8-26-5-6-30-19(26)25-13/h5-11,14,16H,1-4H2/t10-,11-,14-/m0/s1
InChIKeyDKTRCKZHTCTWOV-MJVIPROJSA-N
MW429.46 g/mol
LogP3.32
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]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone

[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone (PubChem CID 139482449) has the molecular formula C19H17F2N7OS and a molecular weight of 429.46 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]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone.

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]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone
PubChem CID139482449
Molecular FormulaC19H17F2N7OS
Molecular Weight429.46 g/mol
Exact Mass429.12
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]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone
SMILESO=C(c1cn2ccsc2n1)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2
InChIInChI=1S/C19H17F2N7OS/c20-16(21)12-7-15(28-18(24-12)22-9-23-28)11-3-1-10-2-4-14(11)27(10)17(29)13-8-26-5-6-30-19(26)25-13/h5-11,14,16H,1-4H2/t10-,11-,14-/m0/s1
InChIKeyDKTRCKZHTCTWOV-MJVIPROJSA-N
XLogP3.32
TPSA80.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone 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]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone?
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]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone (CID 139482449) 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]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone.
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]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone?
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]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone is O=C(c1cn2ccsc2n1)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2.
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]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone?
The InChIKey is DKTRCKZHTCTWOV-MJVIPROJSA-N. The full InChI is InChI=1S/C19H17F2N7OS/c20-16(21)12-7-15(28-18(24-12)22-9-23-28)11-3-1-10-2-4-14(11)27(10)17(29)13-8-26-5-6-30-19(26)25-13/h5-11,14,16H,1-4H2/t10-,11-,14-/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]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone?
[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone has a molecular weight of 429.46 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 8 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]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone is sourced from PubChem (CID 139482449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).