5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile

C22H30F2N6O — CID 138484482

IUPAC5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile
SMILESCCCC1NNC(=O)C(C#N)C1N1CCC2C(C1)NCN2Cc1ccccc1C(F)F
InChIInChI=1S/C22H30F2N6O/c1-2-5-17-20(16(10-25)22(31)28-27-17)29-9-8-19-18(12-29)26-13-30(19)11-14-6-3-4-7-15(14)21(23)24/h3-4,6-7,16-21,26-27H,2,5,8-9,11-13H2,1H3,(H,28,31)
InChIKeyAZMRANUCFKVIIL-UHFFFAOYSA-N
MW432.52 g/mol
LogP1.74
Rot. Bonds6

About 5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile

5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile (PubChem CID 138484482) has the molecular formula C22H30F2N6O and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile.

Molecular Properties

Compound Name5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile
PubChem CID138484482
Molecular FormulaC22H30F2N6O
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Name5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile
SMILESCCCC1NNC(=O)C(C#N)C1N1CCC2C(C1)NCN2Cc1ccccc1C(F)F
InChIInChI=1S/C22H30F2N6O/c1-2-5-17-20(16(10-25)22(31)28-27-17)29-9-8-19-18(12-29)26-13-30(19)11-14-6-3-4-7-15(14)21(23)24/h3-4,6-7,16-21,26-27H,2,5,8-9,11-13H2,1H3,(H,28,31)
InChIKeyAZMRANUCFKVIIL-UHFFFAOYSA-N
XLogP1.74
TPSA83.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile?
The IUPAC name of 5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile (CID 138484482) is 5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile.
What is the SMILES notation for 5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile?
The canonical SMILES for 5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile is CCCC1NNC(=O)C(C#N)C1N1CCC2C(C1)NCN2Cc1ccccc1C(F)F.
What is the InChIKey of 5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile?
The InChIKey is AZMRANUCFKVIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N6O/c1-2-5-17-20(16(10-25)22(31)28-27-17)29-9-8-19-18(12-29)26-13-30(19)11-14-6-3-4-7-15(14)21(23)24/h3-4,6-7,16-21,26-27H,2,5,8-9,11-13H2,1H3,(H,28,31).
What are the key properties of 5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile?
5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile has a molecular weight of 432.52 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile is sourced from PubChem (CID 138484482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).