1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone

C26H30ClFN6O — CID 70793947

IUPAC1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H30ClFN6O/c1-33(2)17-26(35)34-11-9-20(10-12-34)31-25-14-21(22(27)16-30-25)23-7-4-8-24(32-23)29-15-18-5-3-6-19(28)13-18/h3-8,13-14,16,20H,9-12,15,17H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyNDVSUBMXHGTGLN-UHFFFAOYSA-N
MW497.02 g/mol
LogP4.51
Rot. Bonds8

About 1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 70793947) has the molecular formula C26H30ClFN6O and a molecular weight of 497.02 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID70793947
Molecular FormulaC26H30ClFN6O
Molecular Weight497.02 g/mol
Exact Mass496.22
IUPAC Name1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H30ClFN6O/c1-33(2)17-26(35)34-11-9-20(10-12-34)31-25-14-21(22(27)16-30-25)23-7-4-8-24(32-23)29-15-18-5-3-6-19(28)13-18/h3-8,13-14,16,20H,9-12,15,17H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyNDVSUBMXHGTGLN-UHFFFAOYSA-N
XLogP4.51
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 70793947) is 1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is NDVSUBMXHGTGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O/c1-33(2)17-26(35)34-11-9-20(10-12-34)31-25-14-21(22(27)16-30-25)23-7-4-8-24(32-23)29-15-18-5-3-6-19(28)13-18/h3-8,13-14,16,20H,9-12,15,17H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 497.02 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 70793947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).