2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

C67H68F3N15O4 — CID 157489812

IUPAC2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
SMILESCc1cc(F)ccc1-c1ccc(N)c(CC(=O)N2CCC(Oc3cccnn3)C2)n1.Cc1cc(F)ccc1-c1ccc(N)c(CC(=O)N2CCC(c3ncccn3)C2)n1.Cc1ccnc(C2CCN(C(=O)Cc3nc(-c4ccc(F)cc4C)ccc3N)C2)n1
InChIInChI=1S/C23H24FN5O.C22H22FN5O2.C22H22FN5O/c1-14-11-17(24)3-4-18(14)20-6-5-19(25)21(28-20)12-22(30)29-10-8-16(13-29)23-26-9-7-15(2)27-23;1-14-11-15(23)4-5-17(14)19-7-6-18(24)20(26-19)12-22(29)28-10-8-16(13-28)30-21-3-2-9-25-27-21;1-14-11-16(23)3-4-17(14)19-6-5-18(24)20(27-19)12-21(29)28-10-7-15(13-28)22-25-8-2-9-26-22/h3-7,9,11,16H,8,10,12-13,25H2,1-2H3;2-7,9,11,16H,8,10,12-13,24H2,1H3;2-6,8-9,11,15H,7,10,12-13,24H2,1H3
InChIKeyBXDFVPKQAQOTOS-UHFFFAOYSA-N
MW1204.38 g/mol
LogP9.35
Rot. Bonds13

About 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 157489812) has the molecular formula C67H68F3N15O4 and a molecular weight of 1204.38 g/mol. Its IUPAC name is 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
PubChem CID157489812
Molecular FormulaC67H68F3N15O4
Molecular Weight1204.38 g/mol
Exact Mass1203.55
IUPAC Name2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
SMILESCc1cc(F)ccc1-c1ccc(N)c(CC(=O)N2CCC(Oc3cccnn3)C2)n1.Cc1cc(F)ccc1-c1ccc(N)c(CC(=O)N2CCC(c3ncccn3)C2)n1.Cc1ccnc(C2CCN(C(=O)Cc3nc(-c4ccc(F)cc4C)ccc3N)C2)n1
InChIInChI=1S/C23H24FN5O.C22H22FN5O2.C22H22FN5O/c1-14-11-17(24)3-4-18(14)20-6-5-19(25)21(28-20)12-22(30)29-10-8-16(13-29)23-26-9-7-15(2)27-23;1-14-11-15(23)4-5-17(14)19-7-6-18(24)20(26-19)12-22(29)28-10-8-16(13-28)30-21-3-2-9-25-27-21;1-14-11-16(23)3-4-17(14)19-6-5-18(24)20(27-19)12-21(29)28-10-7-15(13-28)22-25-8-2-9-26-22/h3-7,9,11,16H,8,10,12-13,25H2,1-2H3;2-7,9,11,16H,8,10,12-13,24H2,1H3;2-6,8-9,11,15H,7,10,12-13,24H2,1H3
InChIKeyBXDFVPKQAQOTOS-UHFFFAOYSA-N
XLogP9.35
TPSA264.23 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.38
LogP ≤ 59.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (CID 157489812) is 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is Cc1cc(F)ccc1-c1ccc(N)c(CC(=O)N2CCC(Oc3cccnn3)C2)n1.Cc1cc(F)ccc1-c1ccc(N)c(CC(=O)N2CCC(c3ncccn3)C2)n1.Cc1ccnc(C2CCN(C(=O)Cc3nc(-c4ccc(F)cc4C)ccc3N)C2)n1.
What is the InChIKey of 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is BXDFVPKQAQOTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O.C22H22FN5O2.C22H22FN5O/c1-14-11-17(24)3-4-18(14)20-6-5-19(25)21(28-20)12-22(30)29-10-8-16(13-29)23-26-9-7-15(2)27-23;1-14-11-15(23)4-5-17(14)19-7-6-18(24)20(26-19)12-22(29)28-10-8-16(13-28)30-21-3-2-9-25-27-21;1-14-11-16(23)3-4-17(14)19-6-5-18(24)20(27-19)12-21(29)28-10-7-15(13-28)22-25-8-2-9-26-22/h3-7,9,11,16H,8,10,12-13,25H2,1-2H3;2-7,9,11,16H,8,10,12-13,24H2,1H3;2-6,8-9,11,15H,7,10,12-13,24H2,1H3.
What are the key properties of 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 1204.38 g/mol, XLogP of 9.35, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone;2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 157489812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).