[(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone

C28H27N7O2 — CID 170978126

IUPAC[(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone
SMILESO=C(c1nn2c(c1-c1ccccn1)C=CCC=C2)N1CCCCC[C@H]1Cc1nc(-c2ccccn2)no1
InChIInChI=1S/C28H27N7O2/c36-28(26-25(21-12-5-7-15-29-21)23-14-4-2-10-18-35(23)32-26)34-17-9-1-3-11-20(34)19-24-31-27(33-37-24)22-13-6-8-16-30-22/h4-8,10,12-16,18,20H,1-3,9,11,17,19H2/t20-/m0/s1
InChIKeyUXFHTDRTKXHMPY-FQEVSTJZSA-N
MW493.57 g/mol
LogP4.91
Rot. Bonds5

About [(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone

[(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone (PubChem CID 170978126) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is [(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone
PubChem CID170978126
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name[(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone
SMILESO=C(c1nn2c(c1-c1ccccn1)C=CCC=C2)N1CCCCC[C@H]1Cc1nc(-c2ccccn2)no1
InChIInChI=1S/C28H27N7O2/c36-28(26-25(21-12-5-7-15-29-21)23-14-4-2-10-18-35(23)32-26)34-17-9-1-3-11-20(34)19-24-31-27(33-37-24)22-13-6-8-16-30-22/h4-8,10,12-16,18,20H,1-3,9,11,17,19H2/t20-/m0/s1
InChIKeyUXFHTDRTKXHMPY-FQEVSTJZSA-N
XLogP4.91
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone with MolForge

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Related Compounds

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CID 170977784
[(2S)-2-[[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)methanone
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[(2S)-2-[(3-pyridin-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-(3-pyrimidin-2-ylpyrazolo[1,5-a]pyridin-2-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone?
The IUPAC name of [(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone (CID 170978126) is [(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone.
What is the SMILES notation for [(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone?
The canonical SMILES for [(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone is O=C(c1nn2c(c1-c1ccccn1)C=CCC=C2)N1CCCCC[C@H]1Cc1nc(-c2ccccn2)no1.
What is the InChIKey of [(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone?
The InChIKey is UXFHTDRTKXHMPY-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27N7O2/c36-28(26-25(21-12-5-7-15-29-21)23-14-4-2-10-18-35(23)32-26)34-17-9-1-3-11-20(34)19-24-31-27(33-37-24)22-13-6-8-16-30-22/h4-8,10,12-16,18,20H,1-3,9,11,17,19H2/t20-/m0/s1.
What are the key properties of [(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone?
[(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone has a molecular weight of 493.57 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]azepan-1-yl]-(3-pyridin-2-yl-6H-pyrazolo[1,5-a]azepin-2-yl)methanone is sourced from PubChem (CID 170978126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).