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

C23H26F3N5 — CID 171504082

IUPAC4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine
SMILESC[C@@H](Nc1cnnc2ccc(NC3CCN(C)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H26F3N5/c1-14(17-4-3-5-18(22(17)24)23(25)26)28-21-13-27-30-20-7-6-16(12-19(20)21)29-15-8-10-31(2)11-9-15/h3-7,12-15,23,29H,8-11H2,1-2H3,(H,28,30)/t14-/m1/s1
InChIKeyIQVGLKRPCLGANB-CQSZACIVSA-N
MW429.49 g/mol
LogP5.39
Rot. Bonds6

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

4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine (PubChem CID 171504082) has the molecular formula C23H26F3N5 and a molecular weight of 429.49 g/mol. Its IUPAC name is 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine
PubChem CID171504082
Molecular FormulaC23H26F3N5
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine
SMILESC[C@@H](Nc1cnnc2ccc(NC3CCN(C)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H26F3N5/c1-14(17-4-3-5-18(22(17)24)23(25)26)28-21-13-27-30-20-7-6-16(12-19(20)21)29-15-8-10-31(2)11-9-15/h3-7,12-15,23,29H,8-11H2,1-2H3,(H,28,30)/t14-/m1/s1
InChIKeyIQVGLKRPCLGANB-CQSZACIVSA-N
XLogP5.39
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.39
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-(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
tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate
CID 171571887
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-(3-methoxyazetidin-1-yl)cinnolin-4-amine
CID 171503930
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
methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate
CID 171504356
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-[4-(furan-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504042
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-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504185
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide
CID 171504190

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine?
The IUPAC name of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine (CID 171504082) is 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine.
What is the SMILES notation for 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine?
The canonical SMILES for 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine is C[C@@H](Nc1cnnc2ccc(NC3CCN(C)CC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine?
The InChIKey is IQVGLKRPCLGANB-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26F3N5/c1-14(17-4-3-5-18(22(17)24)23(25)26)28-21-13-27-30-20-7-6-16(12-19(20)21)29-15-8-10-31(2)11-9-15/h3-7,12-15,23,29H,8-11H2,1-2H3,(H,28,30)/t14-/m1/s1.
What are the key properties of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine?
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine has a molecular weight of 429.49 g/mol, XLogP of 5.39, 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-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine is sourced from PubChem (CID 171504082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).