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

C19H30F2N6O — CID 168818586

IUPAC5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile
SMILESN#CC1C(=O)NNCC1N1CCC2NCN(CC3CCCCC3C(F)F)C2C1
InChIInChI=1S/C19H30F2N6O/c20-18(21)13-4-2-1-3-12(13)9-27-11-23-15-5-6-26(10-17(15)27)16-8-24-25-19(28)14(16)7-22/h12-18,23-24H,1-6,8-11H2,(H,25,28)
InChIKeyQLZGYOZWGDRBBY-UHFFFAOYSA-N
MW396.49 g/mol
LogP0.51
Rot. Bonds4

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

5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile (PubChem CID 168818586) has the molecular formula C19H30F2N6O and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile
PubChem CID168818586
Molecular FormulaC19H30F2N6O
Molecular Weight396.49 g/mol
Exact Mass396.24
IUPAC Name5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile
SMILESN#CC1C(=O)NNCC1N1CCC2NCN(CC3CCCCC3C(F)F)C2C1
InChIInChI=1S/C19H30F2N6O/c20-18(21)13-4-2-1-3-12(13)9-27-11-23-15-5-6-26(10-17(15)27)16-8-24-25-19(28)14(16)7-22/h12-18,23-24H,1-6,8-11H2,(H,25,28)
InChIKeyQLZGYOZWGDRBBY-UHFFFAOYSA-N
XLogP0.51
TPSA83.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile?
The IUPAC name of 5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile (CID 168818586) is 5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile.
What is the SMILES notation for 5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile?
The canonical SMILES for 5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile is N#CC1C(=O)NNCC1N1CCC2NCN(CC3CCCCC3C(F)F)C2C1.
What is the InChIKey of 5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile?
The InChIKey is QLZGYOZWGDRBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N6O/c20-18(21)13-4-2-1-3-12(13)9-27-11-23-15-5-6-26(10-17(15)27)16-8-24-25-19(28)14(16)7-22/h12-18,23-24H,1-6,8-11H2,(H,25,28).
What are the key properties of 5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile?
5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile has a molecular weight of 396.49 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile is sourced from PubChem (CID 168818586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).