1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide

C22H22F3N5O — CID 171504190

IUPAC1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(c2ccc3nncc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1
InChIInChI=1S/C22H22F3N5O/c1-12(15-4-3-5-16(20(15)23)21(24)25)28-19-9-27-29-18-7-6-14(8-17(18)19)30-10-13(11-30)22(31)26-2/h3-9,12-13,21H,10-11H2,1-2H3,(H,26,31)(H,28,29)/t12-/m1/s1
InChIKeyJRDCBGOMKCSBRA-GFCCVEGCSA-N
MW429.45 g/mol
LogP4.06
Rot. Bonds6

About 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide

1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide (PubChem CID 171504190) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide
PubChem CID171504190
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(c2ccc3nncc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1
InChIInChI=1S/C22H22F3N5O/c1-12(15-4-3-5-16(20(15)23)21(24)25)28-19-9-27-29-18-7-6-14(8-17(18)19)30-10-13(11-30)22(31)26-2/h3-9,12-13,21H,10-11H2,1-2H3,(H,26,31)(H,28,29)/t12-/m1/s1
InChIKeyJRDCBGOMKCSBRA-GFCCVEGCSA-N
XLogP4.06
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(3-methoxyazetidin-1-yl)cinnolin-4-amine
CID 171503930
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-[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-[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
[(3R)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylpiperazin-1-yl]-(oxetan-3-yl)methanone
CID 171504234
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
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine
CID 171504108
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine
CID 171504082
tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate
CID 171571887

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide (CID 171504190) is 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide is CNC(=O)C1CN(c2ccc3nncc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1.
What is the InChIKey of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide?
The InChIKey is JRDCBGOMKCSBRA-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-12(15-4-3-5-16(20(15)23)21(24)25)28-19-9-27-29-18-7-6-14(8-17(18)19)30-10-13(11-30)22(31)26-2/h3-9,12-13,21H,10-11H2,1-2H3,(H,26,31)(H,28,29)/t12-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide?
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 171504190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).