N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide

C17H15F2N5O3 — CID 139412207

IUPACN-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)N[C@@H]1COc2cc(-c3noc(C(F)F)n3)ccc21
InChIInChI=1S/C17H15F2N5O3/c1-8-11(6-24(2)22-8)16(25)20-12-7-26-13-5-9(3-4-10(12)13)15-21-17(14(18)19)27-23-15/h3-6,12,14H,7H2,1-2H3,(H,20,25)/t12-/m1/s1
InChIKeyOZIHUBVAQNHIDH-GFCCVEGCSA-N
MW375.34 g/mol
LogP2.58
Rot. Bonds4

About N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide

N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 139412207) has the molecular formula C17H15F2N5O3 and a molecular weight of 375.34 g/mol. Its IUPAC name is N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID139412207
Molecular FormulaC17H15F2N5O3
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC NameN-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)N[C@@H]1COc2cc(-c3noc(C(F)F)n3)ccc21
InChIInChI=1S/C17H15F2N5O3/c1-8-11(6-24(2)22-8)16(25)20-12-7-26-13-5-9(3-4-10(12)13)15-21-17(14(18)19)27-23-15/h3-6,12,14H,7H2,1-2H3,(H,20,25)/t12-/m1/s1
InChIKeyOZIHUBVAQNHIDH-GFCCVEGCSA-N
XLogP2.58
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[5-[1-Cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid
CID 66803560
(S)-N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-1-methyl-1H-pyrazole-5-carboxamide
CID 139330775
N-[6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-methylpyrazole-3-carboxamide
CID 139330777
N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 139412209
N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-2-methyloxazole-5-carboxamide
CID 139412446
N-[6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide
CID 139412475
(S)-N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-4-methyloxazole-5-carboxamide
CID 139412563
N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-2,4-dimethyloxazole-5-carboxamide
CID 139412703
(S)-N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-2-methyloxazole-5-carboxamide
CID 139412811
N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
CID 139412834
(S)-N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-2,4-dimethyloxazole-5-carboxamide
CID 139412858
(S)-N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-1-methyl-1H-pyrazole-4-carboxamide
CID 139412986

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide (CID 139412207) is N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)N[C@@H]1COc2cc(-c3noc(C(F)F)n3)ccc21.
What is the InChIKey of N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is OZIHUBVAQNHIDH-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15F2N5O3/c1-8-11(6-24(2)22-8)16(25)20-12-7-26-13-5-9(3-4-10(12)13)15-21-17(14(18)19)27-23-15/h3-6,12,14H,7H2,1-2H3,(H,20,25)/t12-/m1/s1.
What are the key properties of N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide?
N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 375.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 139412207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).