N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine

C22H22F2N4 — CID 171504351

IUPACN-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine
SMILESCN1CC=C(c2ccc3nncc(NCc4cccc(C(F)F)c4)c3c2)CC1
InChIInChI=1S/C22H22F2N4/c1-28-9-7-16(8-10-28)17-5-6-20-19(12-17)21(14-26-27-20)25-13-15-3-2-4-18(11-15)22(23)24/h2-7,11-12,14,22H,8-10,13H2,1H3,(H,25,27)
InChIKeyAFMIHKWSZBEJOJ-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.90
Rot. Bonds5

About N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine

N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine (PubChem CID 171504351) has the molecular formula C22H22F2N4 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine
PubChem CID171504351
Molecular FormulaC22H22F2N4
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC NameN-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine
SMILESCN1CC=C(c2ccc3nncc(NCc4cccc(C(F)F)c4)c3c2)CC1
InChIInChI=1S/C22H22F2N4/c1-28-9-7-16(8-10-28)17-5-6-20-19(12-17)21(14-26-27-20)25-13-15-3-2-4-18(11-15)22(23)24/h2-7,11-12,14,22H,8-10,13H2,1H3,(H,25,27)
InChIKeyAFMIHKWSZBEJOJ-UHFFFAOYSA-N
XLogP4.90
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine with MolForge

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Related Compounds

4-(3,3-Diphenylpropylamino)cinnoline-3-carbonitrile
CID 449484
US10131663, Example 27
CID 134458798
4-(1-Piperidinyl)cinnoline
CID 12027113
6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine
CID 121471666
6-[bis(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine
CID 121471763
6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine
CID 121476398
N-methylcinnolin-4-amine
CID 6412705
4-[3-(4-Fluorophenyl)-1h-Pyrazol-4-Yl]-N-[2-(Piperazin-1-Yl)ethyl]-2-(Trifluoromethyl)aniline
CID 9910718
N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 118720087
6-[bis(4-chlorophenyl)methyl]-N-(2-phenylethyl)cinnolin-4-amine
CID 121471700
4-[4-(2-Fluorophenyl)piperazin-1-yl]-6-methylcinnoline
CID 20873453
3-Phenyl-4-piperazin-1-ylcinnoline
CID 125470455

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine?
The IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine (CID 171504351) is N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine.
What is the SMILES notation for N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine?
The canonical SMILES for N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine is CN1CC=C(c2ccc3nncc(NCc4cccc(C(F)F)c4)c3c2)CC1.
What is the InChIKey of N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine?
The InChIKey is AFMIHKWSZBEJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4/c1-28-9-7-16(8-10-28)17-5-6-20-19(12-17)21(14-26-27-20)25-13-15-3-2-4-18(11-15)22(23)24/h2-7,11-12,14,22H,8-10,13H2,1H3,(H,25,27).
What are the key properties of N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine?
N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine has a molecular weight of 380.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)phenyl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine is sourced from PubChem (CID 171504351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).