3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile

C22H11ClFN5O — CID 154604892

IUPAC3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2nc3[nH]c(=O)ccc3cc2-c2cc(Cl)c3[nH]ncc3c2)c1F
InChIInChI=1S/C22H11ClFN5O/c23-17-8-13(6-14-10-26-29-20(14)17)16-7-11-4-5-18(30)27-22(11)28-21(16)15-3-1-2-12(9-25)19(15)24/h1-8,10H,(H,26,29)(H,27,28,30)
InChIKeyIDNHGSDTMKEGOZ-UHFFFAOYSA-N
MW415.82 g/mol
LogP4.80
Rot. Bonds2

About 3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile

3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 154604892) has the molecular formula C22H11ClFN5O and a molecular weight of 415.82 g/mol. Its IUPAC name is 3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile
PubChem CID154604892
Molecular FormulaC22H11ClFN5O
Molecular Weight415.82 g/mol
Exact Mass415.06
IUPAC Name3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2nc3[nH]c(=O)ccc3cc2-c2cc(Cl)c3[nH]ncc3c2)c1F
InChIInChI=1S/C22H11ClFN5O/c23-17-8-13(6-14-10-26-29-20(14)17)16-7-11-4-5-18(30)27-22(11)28-21(16)15-3-1-2-12(9-25)19(15)24/h1-8,10H,(H,26,29)(H,27,28,30)
InChIKeyIDNHGSDTMKEGOZ-UHFFFAOYSA-N
XLogP4.80
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile (CID 154604892) is 3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile is N#Cc1cccc(-c2nc3[nH]c(=O)ccc3cc2-c2cc(Cl)c3[nH]ncc3c2)c1F.
What is the InChIKey of 3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile?
The InChIKey is IDNHGSDTMKEGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClFN5O/c23-17-8-13(6-14-10-26-29-20(14)17)16-7-11-4-5-18(30)27-22(11)28-21(16)15-3-1-2-12(9-25)19(15)24/h1-8,10H,(H,26,29)(H,27,28,30).
What are the key properties of 3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile?
3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 415.82 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-chloro-1H-indazol-5-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 154604892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).