N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine

C24H24F3N7O — CID 171504185

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine
SMILESCc1nnc(N2CCN(c3ccc4nncc(N[C@H](C)c5cccc(C(F)F)c5F)c4c3)CC2)o1
InChIInChI=1S/C24H24F3N7O/c1-14(17-4-3-5-18(22(17)25)23(26)27)29-21-13-28-31-20-7-6-16(12-19(20)21)33-8-10-34(11-9-33)24-32-30-15(2)35-24/h3-7,12-14,23H,8-11H2,1-2H3,(H,29,31)/t14-/m1/s1
InChIKeyCHYVDDYPFIKJDF-CQSZACIVSA-N
MW483.50 g/mol
LogP4.90
Rot. Bonds6

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine (PubChem CID 171504185) has the molecular formula C24H24F3N7O and a molecular weight of 483.50 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine
PubChem CID171504185
Molecular FormulaC24H24F3N7O
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine
SMILESCc1nnc(N2CCN(c3ccc4nncc(N[C@H](C)c5cccc(C(F)F)c5F)c4c3)CC2)o1
InChIInChI=1S/C24H24F3N7O/c1-14(17-4-3-5-18(22(17)25)23(26)27)29-21-13-28-31-20-7-6-16(12-19(20)21)33-8-10-34(11-9-33)24-32-30-15(2)35-24/h3-7,12-14,23H,8-11H2,1-2H3,(H,29,31)/t14-/m1/s1
InChIKeyCHYVDDYPFIKJDF-CQSZACIVSA-N
XLogP4.90
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(dimethylamino)piperidin-1-yl]cinnolin-4-amine
CID 171503953
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
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-(3-methoxyazetidin-1-yl)cinnolin-4-amine
CID 171503930
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide
CID 171504190
N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide
CID 171503910
[(3R)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylpiperazin-1-yl]-(oxetan-3-yl)methanone
CID 171504234
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-(oxan-4-yl)cinnoline-4,6-diamine
CID 171504349
1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol
CID 171504009

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine?
The IUPAC name of 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) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine is Cc1nnc(N2CCN(c3ccc4nncc(N[C@H](C)c5cccc(C(F)F)c5F)c4c3)CC2)o1.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine?
The InChIKey is CHYVDDYPFIKJDF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24F3N7O/c1-14(17-4-3-5-18(22(17)25)23(26)27)29-21-13-28-31-20-7-6-16(12-19(20)21)33-8-10-34(11-9-33)24-32-30-15(2)35-24/h3-7,12-14,23H,8-11H2,1-2H3,(H,29,31)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine has a molecular weight of 483.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine is sourced from PubChem (CID 171504185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).