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

C22H23F3N4O — CID 171504349

IUPAC4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine
SMILESC[C@@H](Nc1cnnc2ccc(NC3CCOCC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H23F3N4O/c1-13(16-3-2-4-17(21(16)23)22(24)25)27-20-12-26-29-19-6-5-15(11-18(19)20)28-14-7-9-30-10-8-14/h2-6,11-14,22,28H,7-10H2,1H3,(H,27,29)/t13-/m1/s1
InChIKeyOMRJCWSCQBEGHK-CYBMUJFWSA-N
MW416.45 g/mol
LogP5.47
Rot. Bonds6

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

4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine (PubChem CID 171504349) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine
PubChem CID171504349
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine
SMILESC[C@@H](Nc1cnnc2ccc(NC3CCOCC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H23F3N4O/c1-13(16-3-2-4-17(21(16)23)22(24)25)27-20-12-26-29-19-6-5-15(11-18(19)20)28-14-7-9-30-10-8-14/h2-6,11-14,22,28H,7-10H2,1H3,(H,27,29)/t13-/m1/s1
InChIKeyOMRJCWSCQBEGHK-CYBMUJFWSA-N
XLogP5.47
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate
CID 171571887
N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide
CID 171503910
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
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
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(furan-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504042
methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate
CID 171504356
[(3R)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylpiperazin-1-yl]-(oxetan-3-yl)methanone
CID 171504234
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

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine?
The IUPAC name of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine (CID 171504349) is 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine.
What is the SMILES notation for 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine?
The canonical SMILES for 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine is C[C@@H](Nc1cnnc2ccc(NC3CCOCC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine?
The InChIKey is OMRJCWSCQBEGHK-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-13(16-3-2-4-17(21(16)23)22(24)25)27-20-12-26-29-19-6-5-15(11-18(19)20)28-14-7-9-30-10-8-14/h2-6,11-14,22,28H,7-10H2,1H3,(H,27,29)/t13-/m1/s1.
What are the key properties of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine?
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine has a molecular weight of 416.45 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine is sourced from PubChem (CID 171504349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).