[5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone

C21H17FN8O3 — CID 169162805

IUPAC[5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
SMILESCc1nn(C)cc1-c1nnc(C(=O)N2CCc3[nH]cnc3[C@H]2c2nc3cc(F)ccc3o2)o1
InChIInChI=1S/C21H17FN8O3/c1-10-12(8-29(2)28-10)18-26-27-20(33-18)21(31)30-6-5-13-16(24-9-23-13)17(30)19-25-14-7-11(22)3-4-15(14)32-19/h3-4,7-9,17H,5-6H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyDKMOQYXBQHYGHI-KRWDZBQOSA-N
MW448.42 g/mol
LogP2.57
Rot. Bonds3

About [5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone

[5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (PubChem CID 169162805) has the molecular formula C21H17FN8O3 and a molecular weight of 448.42 g/mol. Its IUPAC name is [5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
PubChem CID169162805
Molecular FormulaC21H17FN8O3
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name[5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
SMILESCc1nn(C)cc1-c1nnc(C(=O)N2CCc3[nH]cnc3[C@H]2c2nc3cc(F)ccc3o2)o1
InChIInChI=1S/C21H17FN8O3/c1-10-12(8-29(2)28-10)18-26-27-20(33-18)21(31)30-6-5-13-16(24-9-23-13)17(30)19-25-14-7-11(22)3-4-15(14)32-19/h3-4,7-9,17H,5-6H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyDKMOQYXBQHYGHI-KRWDZBQOSA-N
XLogP2.57
TPSA131.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (CID 169162805) is [5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is Cc1nn(C)cc1-c1nnc(C(=O)N2CCc3[nH]cnc3[C@H]2c2nc3cc(F)ccc3o2)o1.
What is the InChIKey of [5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is DKMOQYXBQHYGHI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17FN8O3/c1-10-12(8-29(2)28-10)18-26-27-20(33-18)21(31)30-6-5-13-16(24-9-23-13)17(30)19-25-14-7-11(22)3-4-15(14)32-19/h3-4,7-9,17H,5-6H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of [5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
[5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 448.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 169162805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).