1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone

C25H22F2N6O — CID 157424456

IUPAC1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cncc(N[C@H]4CCNC[C@@H]4F)n3)ccc2nn1)c1ccc(F)cc1
InChIInChI=1S/C25H22F2N6O/c26-18-4-1-15(2-5-18)24(34)11-19-10-17-9-16(3-6-21(17)33-32-19)23-13-29-14-25(31-23)30-22-7-8-28-12-20(22)27/h1-6,9-10,13-14,20,22,28H,7-8,11-12H2,(H,30,31)/t20-,22-/m0/s1
InChIKeyBPUIZKCMYLUVFO-UNMCSNQZSA-N
MW460.49 g/mol
LogP3.76
Rot. Bonds6

About 1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone

1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone (PubChem CID 157424456) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone
PubChem CID157424456
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cncc(N[C@H]4CCNC[C@@H]4F)n3)ccc2nn1)c1ccc(F)cc1
InChIInChI=1S/C25H22F2N6O/c26-18-4-1-15(2-5-18)24(34)11-19-10-17-9-16(3-6-21(17)33-32-19)23-13-29-14-25(31-23)30-22-7-8-28-12-20(22)27/h1-6,9-10,13-14,20,22,28H,7-8,11-12H2,(H,30,31)/t20-,22-/m0/s1
InChIKeyBPUIZKCMYLUVFO-UNMCSNQZSA-N
XLogP3.76
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
CID 142575557
1-(3-piperidin-4-ylphenyl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]cinnolin-3-yl]ethanone
CID 160925513
4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide
CID 138588765
2-[6-[6-(tert-butylamino)pyrazin-2-yl]cinnolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 159029466
2-[6-[6-(tert-butylamino)pyrazin-2-yl]cinnolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
CID 160846566
1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone
CID 159180378
6-(4-chlorophenyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2-pyridin-3-ylpyrimidin-4-amine
CID 156866075
4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
CID 138586265
1-(4-propan-2-yloxyphenyl)-2-[6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)cinnolin-3-yl]ethanone
CID 158307152
2-chloro-6-(4-fluorophenyl)pyrazine;piperidin-4-ol
CID 175244850
2-[6-(3-propan-2-ylimidazol-4-yl)cinnolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone
CID 160923056
4-[6-[[(3R)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 125005600

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone (CID 157424456) is 1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone is O=C(Cc1cc2cc(-c3cncc(N[C@H]4CCNC[C@@H]4F)n3)ccc2nn1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone?
The InChIKey is BPUIZKCMYLUVFO-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H22F2N6O/c26-18-4-1-15(2-5-18)24(34)11-19-10-17-9-16(3-6-21(17)33-32-19)23-13-29-14-25(31-23)30-22-7-8-28-12-20(22)27/h1-6,9-10,13-14,20,22,28H,7-8,11-12H2,(H,30,31)/t20-,22-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone?
1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone has a molecular weight of 460.49 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone is sourced from PubChem (CID 157424456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).