4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide

C23H19F2N7O — CID 138588765

IUPAC4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide
SMILESO=C(Nc1cc2cc(-c3cncc(NCC4(F)CNC4)n3)ccc2nn1)c1ccc(F)cc1
InChIInChI=1S/C23H19F2N7O/c24-17-4-1-14(2-5-17)22(33)30-20-8-16-7-15(3-6-18(16)31-32-20)19-9-26-10-21(29-19)28-13-23(25)11-27-12-23/h1-10,27H,11-13H2,(H,28,29)(H,30,32,33)
InChIKeyQSPLINPNSDDSIT-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.20
Rot. Bonds6

About 4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide

4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide (PubChem CID 138588765) has the molecular formula C23H19F2N7O and a molecular weight of 447.45 g/mol. Its IUPAC name is 4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide
PubChem CID138588765
Molecular FormulaC23H19F2N7O
Molecular Weight447.45 g/mol
Exact Mass447.16
IUPAC Name4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide
SMILESO=C(Nc1cc2cc(-c3cncc(NCC4(F)CNC4)n3)ccc2nn1)c1ccc(F)cc1
InChIInChI=1S/C23H19F2N7O/c24-17-4-1-14(2-5-17)22(33)30-20-8-16-7-15(3-6-18(16)31-32-20)19-9-26-10-21(29-19)28-13-23(25)11-27-12-23/h1-10,27H,11-13H2,(H,28,29)(H,30,32,33)
InChIKeyQSPLINPNSDDSIT-UHFFFAOYSA-N
XLogP3.20
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.20
H-Bond Donors ≤ 53
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
4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
CID 138586265
1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone
CID 157424456
1-piperidin-4-yl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]cinnolin-3-yl]triazole-4-carboxamide
CID 138590163
N-[3-(5-amino-3-pyridinyl)-1,7-naphthyridin-6-yl]-4-fluorobenzamide
CID 138589953
[1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid
CID 138586296
4-[6-(ethylamino)pyrazin-2-yl]benzamide
CID 6482688
1-cyclopropyl-2-[7-[6-[(1-fluorocyclobutyl)methylamino]pyrazin-2-yl]quinazolin-2-yl]ethanone
CID 158822930
2-(3,3-difluoroazetidin-1-yl)-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide
CID 138587728
2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide
CID 138590458
4-fluoro-N-[2-[5-(piperidin-4-ylamino)-3-pyridinyl]-1,6-naphthyridin-7-yl]benzamide
CID 138590307
1-ethyl-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]pyrazole-4-carboxamide
CID 138587404

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide (CID 138588765) is 4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide is O=C(Nc1cc2cc(-c3cncc(NCC4(F)CNC4)n3)ccc2nn1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide?
The InChIKey is QSPLINPNSDDSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O/c24-17-4-1-14(2-5-17)22(33)30-20-8-16-7-15(3-6-18(16)31-32-20)19-9-26-10-21(29-19)28-13-23(25)11-27-12-23/h1-10,27H,11-13H2,(H,28,29)(H,30,32,33).
What are the key properties of 4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide?
4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide has a molecular weight of 447.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide is sourced from PubChem (CID 138588765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).