[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C98H102F4N22O4 — CID 158446322

IUPAC[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1cnc(NC2CC3CCC2N(C(=O)c2cc(C)ccc2-c2ncccn2)C3)c(F)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ccc(C)cc2-c2ncccn2)C3)c(F)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ccc(C)nc2-c2ncccn2)C3)c(F)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2nc(C)ccc2-c2ncccn2)C3)c(F)c1
InChIInChI=1S/2C25H26FN5O.2C24H25FN6O/c1-15-4-6-18(19(10-15)23-27-8-3-9-28-23)25(32)31-14-17-5-7-22(31)21(12-17)30-24-20(26)11-16(2)13-29-24;1-15-4-6-18(23-27-8-3-9-28-23)19(10-15)25(32)31-14-17-5-7-22(31)21(12-17)30-24-20(26)11-16(2)13-29-24;1-14-10-18(25)22(28-12-14)30-19-11-16-5-7-20(19)31(13-16)24(32)17-6-4-15(2)29-21(17)23-26-8-3-9-27-23;1-14-10-18(25)23(28-12-14)30-19-11-16-5-7-20(19)31(13-16)24(32)21-17(6-4-15(2)29-21)22-26-8-3-9-27-22/h2*3-4,6,8-11,13,17,21-22H,5,7,12,14H2,1-2H3,(H,29,30);2*3-4,6,8-10,12,16,19-20H,5,7,11,13H2,1-2H3,(H,28,30)
InChIKeyHDKZBRPILOPFEG-UHFFFAOYSA-N
MW1728.04 g/mol
LogP16.39
Rot. Bonds16

About [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 158446322) has the molecular formula C98H102F4N22O4 and a molecular weight of 1728.04 g/mol. Its IUPAC name is [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID158446322
Molecular FormulaC98H102F4N22O4
Molecular Weight1728.04 g/mol
Exact Mass1726.84
IUPAC Name[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1cnc(NC2CC3CCC2N(C(=O)c2cc(C)ccc2-c2ncccn2)C3)c(F)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ccc(C)cc2-c2ncccn2)C3)c(F)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ccc(C)nc2-c2ncccn2)C3)c(F)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2nc(C)ccc2-c2ncccn2)C3)c(F)c1
InChIInChI=1S/2C25H26FN5O.2C24H25FN6O/c1-15-4-6-18(19(10-15)23-27-8-3-9-28-23)25(32)31-14-17-5-7-22(31)21(12-17)30-24-20(26)11-16(2)13-29-24;1-15-4-6-18(23-27-8-3-9-28-23)19(10-15)25(32)31-14-17-5-7-22(31)21(12-17)30-24-20(26)11-16(2)13-29-24;1-14-10-18(25)22(28-12-14)30-19-11-16-5-7-20(19)31(13-16)24(32)17-6-4-15(2)29-21(17)23-26-8-3-9-27-23;1-14-10-18(25)23(28-12-14)30-19-11-16-5-7-20(19)31(13-16)24(32)21-17(6-4-15(2)29-21)22-26-8-3-9-27-22/h2*3-4,6,8-11,13,17,21-22H,5,7,12,14H2,1-2H3,(H,29,30);2*3-4,6,8-10,12,16,19-20H,5,7,11,13H2,1-2H3,(H,28,30)
InChIKeyHDKZBRPILOPFEG-UHFFFAOYSA-N
XLogP16.39
TPSA309.82 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms128
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001728.04
LogP ≤ 516.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 158446322) is [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1cnc(NC2CC3CCC2N(C(=O)c2cc(C)ccc2-c2ncccn2)C3)c(F)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ccc(C)cc2-c2ncccn2)C3)c(F)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ccc(C)nc2-c2ncccn2)C3)c(F)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2nc(C)ccc2-c2ncccn2)C3)c(F)c1.
What is the InChIKey of [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is HDKZBRPILOPFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H26FN5O.2C24H25FN6O/c1-15-4-6-18(19(10-15)23-27-8-3-9-28-23)25(32)31-14-17-5-7-22(31)21(12-17)30-24-20(26)11-16(2)13-29-24;1-15-4-6-18(23-27-8-3-9-28-23)19(10-15)25(32)31-14-17-5-7-22(31)21(12-17)30-24-20(26)11-16(2)13-29-24;1-14-10-18(25)22(28-12-14)30-19-11-16-5-7-20(19)31(13-16)24(32)17-6-4-15(2)29-21(17)23-26-8-3-9-27-23;1-14-10-18(25)23(28-12-14)30-19-11-16-5-7-20(19)31(13-16)24(32)21-17(6-4-15(2)29-21)22-26-8-3-9-27-22/h2*3-4,6,8-11,13,17,21-22H,5,7,12,14H2,1-2H3,(H,29,30);2*3-4,6,8-10,12,16,19-20H,5,7,11,13H2,1-2H3,(H,28,30).
What are the key properties of [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 1728.04 g/mol, XLogP of 16.39, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 158446322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).