[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

C23H19ClFN5O — CID 123928295

IUPAC[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1cc(F)ccc1-c1ncccn1)N1CC2CC23CC(Nc2ccc(Cl)cn2)C13
InChIInChI=1S/C23H19ClFN5O/c24-14-2-5-19(28-11-14)29-18-10-23-9-13(23)12-30(20(18)23)22(31)17-8-15(25)3-4-16(17)21-26-6-1-7-27-21/h1-8,11,13,18,20H,9-10,12H2,(H,28,29)
InChIKeyBQNKFJWNPOFRAO-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.05
Rot. Bonds4

About [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 123928295) has the molecular formula C23H19ClFN5O and a molecular weight of 435.89 g/mol. Its IUPAC name is [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID123928295
Molecular FormulaC23H19ClFN5O
Molecular Weight435.89 g/mol
Exact Mass435.13
IUPAC Name[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1cc(F)ccc1-c1ncccn1)N1CC2CC23CC(Nc2ccc(Cl)cn2)C13
InChIInChI=1S/C23H19ClFN5O/c24-14-2-5-19(28-11-14)29-18-10-23-9-13(23)12-30(20(18)23)22(31)17-8-15(25)3-4-16(17)21-26-6-1-7-27-21/h1-8,11,13,18,20H,9-10,12H2,(H,28,29)
InChIKeyBQNKFJWNPOFRAO-UHFFFAOYSA-N
XLogP4.05
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone with MolForge

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Related Compounds

[(7R)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 66848385
[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
[7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 139504471
[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
[6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 126745646
[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)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 139504846
[7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-fluoro-2-pyrazin-2-ylphenyl)methanone
CID 67497586
[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
(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702369
(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
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
CID 147249902

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]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [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) is [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is O=C(c1cc(F)ccc1-c1ncccn1)N1CC2CC23CC(Nc2ccc(Cl)cn2)C13.
What is the InChIKey of [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is BQNKFJWNPOFRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O/c24-14-2-5-19(28-11-14)29-18-10-23-9-13(23)12-30(20(18)23)22(31)17-8-15(25)3-4-16(17)21-26-6-1-7-27-21/h1-8,11,13,18,20H,9-10,12H2,(H,28,29).
What are the key properties of [7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 435.89 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 123928295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).