6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile

C24H22Cl2N6O — CID 59448290

IUPAC6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile
SMILESCc1cc(C(=O)N2C[C@H](CN(C)c3ccc(C#N)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)cnn1
InChIInChI=1S/C24H22Cl2N6O/c1-15-7-18(11-29-30-15)24(33)32-13-19(12-31(2)23-6-3-16(9-27)10-28-23)20(14-32)17-4-5-21(25)22(26)8-17/h3-8,10-11,19-20H,12-14H2,1-2H3/t19-,20+/m0/s1
InChIKeyJFTWXIGCCCGVRV-VQTJNVASSA-N
MW481.39 g/mol
LogP4.35
Rot. Bonds5

About 6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile

6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile (PubChem CID 59448290) has the molecular formula C24H22Cl2N6O and a molecular weight of 481.39 g/mol. Its IUPAC name is 6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile
PubChem CID59448290
Molecular FormulaC24H22Cl2N6O
Molecular Weight481.39 g/mol
Exact Mass480.12
IUPAC Name6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile
SMILESCc1cc(C(=O)N2C[C@H](CN(C)c3ccc(C#N)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)cnn1
InChIInChI=1S/C24H22Cl2N6O/c1-15-7-18(11-29-30-15)24(33)32-13-19(12-31(2)23-6-3-16(9-27)10-28-23)20(14-32)17-4-5-21(25)22(26)8-17/h3-8,10-11,19-20H,12-14H2,1-2H3/t19-,20+/m0/s1
InChIKeyJFTWXIGCCCGVRV-VQTJNVASSA-N
XLogP4.35
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728044
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
CID 46853843
[(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
CID 68727312
6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728972
6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68727944
1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide
CID 69015488
4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile
CID 67217969
6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 67057957
4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 67131449
6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143759010
3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
CID 86628181
4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile
CID 143971899

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile (CID 59448290) is 6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile is Cc1cc(C(=O)N2C[C@H](CN(C)c3ccc(C#N)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)cnn1.
What is the InChIKey of 6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile?
The InChIKey is JFTWXIGCCCGVRV-VQTJNVASSA-N. The full InChI is InChI=1S/C24H22Cl2N6O/c1-15-7-18(11-29-30-15)24(33)32-13-19(12-31(2)23-6-3-16(9-27)10-28-23)20(14-32)17-4-5-21(25)22(26)8-17/h3-8,10-11,19-20H,12-14H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile?
6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile has a molecular weight of 481.39 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 59448290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).