2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide

C15H17F2N3O2S — CID 136586697

IUPAC2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NC[C@@H]1CCCO[C@H]1c1cn[nH]c1)c1ccsc1C(F)F
InChIInChI=1S/C15H17F2N3O2S/c16-14(17)13-11(3-5-23-13)15(21)18-6-9-2-1-4-22-12(9)10-7-19-20-8-10/h3,5,7-9,12,14H,1-2,4,6H2,(H,18,21)(H,19,20)/t9-,12+/m0/s1
InChIKeyZQQCKCAPKVGZSX-JOYOIKCWSA-N
MW341.38 g/mol
LogP3.31
Rot. Bonds5

About 2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide

2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide (PubChem CID 136586697) has the molecular formula C15H17F2N3O2S and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide
PubChem CID136586697
Molecular FormulaC15H17F2N3O2S
Molecular Weight341.38 g/mol
Exact Mass341.10
IUPAC Name2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NC[C@@H]1CCCO[C@H]1c1cn[nH]c1)c1ccsc1C(F)F
InChIInChI=1S/C15H17F2N3O2S/c16-14(17)13-11(3-5-23-13)15(21)18-6-9-2-1-4-22-12(9)10-7-19-20-8-10/h3,5,7-9,12,14H,1-2,4,6H2,(H,18,21)(H,19,20)/t9-,12+/m0/s1
InChIKeyZQQCKCAPKVGZSX-JOYOIKCWSA-N
XLogP3.31
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide (CID 136586697) is 2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide is O=C(NC[C@@H]1CCCO[C@H]1c1cn[nH]c1)c1ccsc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide?
The InChIKey is ZQQCKCAPKVGZSX-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H17F2N3O2S/c16-14(17)13-11(3-5-23-13)15(21)18-6-9-2-1-4-22-12(9)10-7-19-20-8-10/h3,5,7-9,12,14H,1-2,4,6H2,(H,18,21)(H,19,20)/t9-,12+/m0/s1.
What are the key properties of 2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide?
2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide has a molecular weight of 341.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 136586697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).