N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C14H20F2N4O — CID 119328772

IUPACN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(Nc1cnn(CC(F)F)c1)C1CC2CCCCC2N1
InChIInChI=1S/C14H20F2N4O/c15-13(16)8-20-7-10(6-17-20)18-14(21)12-5-9-3-1-2-4-11(9)19-12/h6-7,9,11-13,19H,1-5,8H2,(H,18,21)
InChIKeyJSMOIHXMQRBYFO-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.01
Rot. Bonds4

About N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119328772) has the molecular formula C14H20F2N4O and a molecular weight of 298.34 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119328772
Molecular FormulaC14H20F2N4O
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(Nc1cnn(CC(F)F)c1)C1CC2CCCCC2N1
InChIInChI=1S/C14H20F2N4O/c15-13(16)8-20-7-10(6-17-20)18-14(21)12-5-9-3-1-2-4-11(9)19-12/h6-7,9,11-13,19H,1-5,8H2,(H,18,21)
InChIKeyJSMOIHXMQRBYFO-UHFFFAOYSA-N
XLogP2.01
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43705836
N-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119292200
N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119333438
N-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119305780
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]piperidine-4-carboxamide;hydrochloride
CID 119328781
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 136517272
N-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119319462
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
CID 119867026
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119293733
N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119310674
1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea
CID 126780377
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-pyrrolidin-2-ylacetamide
CID 119792885

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119328772) is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(Nc1cnn(CC(F)F)c1)C1CC2CCCCC2N1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is JSMOIHXMQRBYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O/c15-13(16)8-20-7-10(6-17-20)18-14(21)12-5-9-3-1-2-4-11(9)19-12/h6-7,9,11-13,19H,1-5,8H2,(H,18,21).
What are the key properties of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 298.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119328772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).