[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone

C21H22ClN7O — CID 139504154

IUPAC[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone
SMILESCC1=CC(C(=O)N2CC3CC34CC(Nc3ccc(Cl)cn3)C24)=C(n2nccn2)NC1
InChIInChI=1S/C21H22ClN7O/c1-12-6-15(19(24-9-12)29-25-4-5-26-29)20(30)28-11-13-7-21(13)8-16(18(21)28)27-17-3-2-14(22)10-23-17/h2-6,10,13,16,18,24H,7-9,11H2,1H3,(H,23,27)
InChIKeyMMASZQPNXZELIZ-UHFFFAOYSA-N
MW423.91 g/mol
LogP2.15
Rot. Bonds4

About [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone

[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone (PubChem CID 139504154) has the molecular formula C21H22ClN7O and a molecular weight of 423.91 g/mol. Its IUPAC name is [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone.

Molecular Properties

Compound Name[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone
PubChem CID139504154
Molecular FormulaC21H22ClN7O
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC Name[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone
SMILESCC1=CC(C(=O)N2CC3CC34CC(Nc3ccc(Cl)cn3)C24)=C(n2nccn2)NC1
InChIInChI=1S/C21H22ClN7O/c1-12-6-15(19(24-9-12)29-25-4-5-26-29)20(30)28-11-13-7-21(13)8-16(18(21)28)27-17-3-2-14(22)10-23-17/h2-6,10,13,16,18,24H,7-9,11H2,1H3,(H,23,27)
InChIKeyMMASZQPNXZELIZ-UHFFFAOYSA-N
XLogP2.15
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone with MolForge

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Related Compounds

[7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
CID 123371247
[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123928295
[3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504885
[2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504568
[6-(1,3-oxazol-2-yl)-1,2-dihydropyridin-5-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 146514034
(6-pyridin-2-yl-1,2-dihydropyridin-5-yl)-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504385
[7-[(5-chloro-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 139504846
[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504831
[7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[2-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone
CID 139504664
tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876575
N-(5-bromo-2-pyridinyl)-5-methyl-5-azatricyclo[4.2.0.01,3]octan-7-amine
CID 146513568
[3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134503179

Frequently Asked Questions

What is the IUPAC name of [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone?
The IUPAC name of [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone (CID 139504154) is [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone.
What is the SMILES notation for [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone?
The canonical SMILES for [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone is CC1=CC(C(=O)N2CC3CC34CC(Nc3ccc(Cl)cn3)C24)=C(n2nccn2)NC1.
What is the InChIKey of [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone?
The InChIKey is MMASZQPNXZELIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O/c1-12-6-15(19(24-9-12)29-25-4-5-26-29)20(30)28-11-13-7-21(13)8-16(18(21)28)27-17-3-2-14(22)10-23-17/h2-6,10,13,16,18,24H,7-9,11H2,1H3,(H,23,27).
What are the key properties of [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone?
[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone has a molecular weight of 423.91 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[3-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone is sourced from PubChem (CID 139504154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).