5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine

C22H18Cl2FN5O — CID 135298170

IUPAC5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine
SMILESCNc1ccc(/C(F)=C/c2[nH]nc3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)cn1
InChIInChI=1S/C22H18Cl2FN5O/c1-12(22-16(23)10-27-11-17(22)24)31-14-4-5-19-15(7-14)20(30-29-19)8-18(25)13-3-6-21(26-2)28-9-13/h3-12H,1-2H3,(H,26,28)(H,29,30)/b18-8-/t12-/m1/s1
InChIKeyFBUTYUXFGNGITF-DREQZYJFSA-N
MW458.32 g/mol
LogP6.31
Rot. Bonds6

About 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine

5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine (PubChem CID 135298170) has the molecular formula C22H18Cl2FN5O and a molecular weight of 458.32 g/mol. Its IUPAC name is 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine
PubChem CID135298170
Molecular FormulaC22H18Cl2FN5O
Molecular Weight458.32 g/mol
Exact Mass457.09
IUPAC Name5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine
SMILESCNc1ccc(/C(F)=C/c2[nH]nc3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)cn1
InChIInChI=1S/C22H18Cl2FN5O/c1-12(22-16(23)10-27-11-17(22)24)31-14-4-5-19-15(7-14)20(30-29-19)8-18(25)13-3-6-21(26-2)28-9-13/h3-12H,1-2H3,(H,26,28)(H,29,30)/b18-8-/t12-/m1/s1
InChIKeyFBUTYUXFGNGITF-DREQZYJFSA-N
XLogP6.31
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine?
The IUPAC name of 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine (CID 135298170) is 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine.
What is the SMILES notation for 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine?
The canonical SMILES for 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine is CNc1ccc(/C(F)=C/c2[nH]nc3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)cn1.
What is the InChIKey of 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine?
The InChIKey is FBUTYUXFGNGITF-DREQZYJFSA-N. The full InChI is InChI=1S/C22H18Cl2FN5O/c1-12(22-16(23)10-27-11-17(22)24)31-14-4-5-19-15(7-14)20(30-29-19)8-18(25)13-3-6-21(26-2)28-9-13/h3-12H,1-2H3,(H,26,28)(H,29,30)/b18-8-/t12-/m1/s1.
What are the key properties of 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine?
5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine has a molecular weight of 458.32 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 135298170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).