4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine

C20H18F3N5O — CID 171504217

IUPAC4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine
SMILESC[C@@H](Nc1cnnc2ccc(NC3=NCCO3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C20H18F3N5O/c1-11(13-3-2-4-14(18(13)21)19(22)23)26-17-10-25-28-16-6-5-12(9-15(16)17)27-20-24-7-8-29-20/h2-6,9-11,19H,7-8H2,1H3,(H,24,27)(H,26,28)/t11-/m1/s1
InChIKeySDRHSOMHRIASCS-LLVKDONJSA-N
MW401.39 g/mol
LogP4.68
Rot. Bonds5

About 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine

4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine (PubChem CID 171504217) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine
PubChem CID171504217
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine
SMILESC[C@@H](Nc1cnnc2ccc(NC3=NCCO3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C20H18F3N5O/c1-11(13-3-2-4-14(18(13)21)19(22)23)26-17-10-25-28-16-6-5-12(9-15(16)17)27-20-24-7-8-29-20/h2-6,9-11,19H,7-8H2,1H3,(H,24,27)(H,26,28)/t11-/m1/s1
InChIKeySDRHSOMHRIASCS-LLVKDONJSA-N
XLogP4.68
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine
CID 171504349
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-[(3R)-oxolan-3-yl]cinnoline-4,6-diamine
CID 171571879
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine
CID 171504082
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(dimethylamino)piperidin-1-yl]cinnolin-4-amine
CID 171503953
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(2S)-2-methylmorpholin-4-yl]cinnolin-4-amine
CID 171503964
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(3-methoxyazetidin-1-yl)cinnolin-4-amine
CID 171503930
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(furan-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504042
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504185
6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine
CID 171504343
tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate
CID 171571887
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide
CID 171504190
methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate
CID 171504356

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine?
The IUPAC name of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine (CID 171504217) is 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine.
What is the SMILES notation for 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine?
The canonical SMILES for 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine is C[C@@H](Nc1cnnc2ccc(NC3=NCCO3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine?
The InChIKey is SDRHSOMHRIASCS-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18F3N5O/c1-11(13-3-2-4-14(18(13)21)19(22)23)26-17-10-25-28-16-6-5-12(9-15(16)17)27-20-24-7-8-29-20/h2-6,9-11,19H,7-8H2,1H3,(H,24,27)(H,26,28)/t11-/m1/s1.
What are the key properties of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine?
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine has a molecular weight of 401.39 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine is sourced from PubChem (CID 171504217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).