5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile

C22H17Cl2FN6O — CID 67535774

IUPAC5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)N2CC(CNc3ncc(F)cn3)C(c3ccc(Cl)c(Cl)c3)C2)cn1
InChIInChI=1S/C22H17Cl2FN6O/c23-19-4-2-13(5-20(19)24)18-12-31(21(32)14-1-3-17(6-26)27-7-14)11-15(18)8-28-22-29-9-16(25)10-30-22/h1-5,7,9-10,15,18H,8,11-12H2,(H,28,29,30)
InChIKeyJJHWBUKHQHBLBY-UHFFFAOYSA-N
MW471.32 g/mol
LogP4.16
Rot. Bonds5

About 5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile

5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 67535774) has the molecular formula C22H17Cl2FN6O and a molecular weight of 471.32 g/mol. Its IUPAC name is 5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
PubChem CID67535774
Molecular FormulaC22H17Cl2FN6O
Molecular Weight471.32 g/mol
Exact Mass470.08
IUPAC Name5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)N2CC(CNc3ncc(F)cn3)C(c3ccc(Cl)c(Cl)c3)C2)cn1
InChIInChI=1S/C22H17Cl2FN6O/c23-19-4-2-13(5-20(19)24)18-12-31(21(32)14-1-3-17(6-26)27-7-14)11-15(18)8-28-22-29-9-16(25)10-30-22/h1-5,7,9-10,15,18H,8,11-12H2,(H,28,29,30)
InChIKeyJJHWBUKHQHBLBY-UHFFFAOYSA-N
XLogP4.16
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

5-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 67530795
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
CID 46853843
5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 67131399
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-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728044
4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile
CID 67217969
2-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylamino]pyrimidine-5-carbonitrile
CID 67530715
1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide
CID 69015488
[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185504
6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile
CID 59448290
[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185232
4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-2-methylbenzonitrile
CID 45280523

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile (CID 67535774) is 5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile is N#Cc1ccc(C(=O)N2CC(CNc3ncc(F)cn3)C(c3ccc(Cl)c(Cl)c3)C2)cn1.
What is the InChIKey of 5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
The InChIKey is JJHWBUKHQHBLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN6O/c23-19-4-2-13(5-20(19)24)18-12-31(21(32)14-1-3-17(6-26)27-7-14)11-15(18)8-28-22-29-9-16(25)10-30-22/h1-5,7,9-10,15,18H,8,11-12H2,(H,28,29,30).
What are the key properties of 5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 471.32 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 67535774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).