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

C17H15F2N5O3 — CID 139413131

IUPACN-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2COc3cc(-c4noc(C(F)F)n4)ccc32)n(C)n1
InChIInChI=1S/C17H15F2N5O3/c1-8-5-12(24(2)22-8)16(25)20-11-7-26-13-6-9(3-4-10(11)13)15-21-17(14(18)19)27-23-15/h3-6,11,14H,7H2,1-2H3,(H,20,25)/t11-/m1/s1
InChIKeyMQHXNDIWVAZLSC-LLVKDONJSA-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]-2,5-dimethylpyrazole-3-carboxamide

N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 139413131) 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]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID139413131
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]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2COc3cc(-c4noc(C(F)F)n4)ccc32)n(C)n1
InChIInChI=1S/C17H15F2N5O3/c1-8-5-12(24(2)22-8)16(25)20-11-7-26-13-6-9(3-4-10(11)13)15-21-17(14(18)19)27-23-15/h3-6,11,14H,7H2,1-2H3,(H,20,25)/t11-/m1/s1
InChIKeyMQHXNDIWVAZLSC-LLVKDONJSA-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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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]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dimethylpyrazole-3-carboxamide (CID 139413131) is N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dimethylpyrazole-3-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]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H]2COc3cc(-c4noc(C(F)F)n4)ccc32)n(C)n1.
What is the InChIKey of N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is MQHXNDIWVAZLSC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15F2N5O3/c1-8-5-12(24(2)22-8)16(25)20-11-7-26-13-6-9(3-4-10(11)13)15-21-17(14(18)19)27-23-15/h3-6,11,14H,7H2,1-2H3,(H,20,25)/t11-/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]-2,5-dimethylpyrazole-3-carboxamide?
N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dimethylpyrazole-3-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]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 139413131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).