7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine

C28H27N5O — CID 157055426

IUPAC7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine
SMILESCOCc1cccc(C2=NCC=C2c2ccc3ncc(-c4cnn(CC5CCC5)c4)cc3n2)c1
InChIInChI=1S/C28H27N5O/c1-34-18-20-6-3-7-21(12-20)28-24(10-11-29-28)25-8-9-26-27(32-25)13-22(14-30-26)23-15-31-33(17-23)16-19-4-2-5-19/h3,6-10,12-15,17,19H,2,4-5,11,16,18H2,1H3
InChIKeyAARUWIPZKTYIBW-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.33
Rot. Bonds7

About 7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine

7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine (PubChem CID 157055426) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine.

Molecular Properties

Compound Name7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine
PubChem CID157055426
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine
SMILESCOCc1cccc(C2=NCC=C2c2ccc3ncc(-c4cnn(CC5CCC5)c4)cc3n2)c1
InChIInChI=1S/C28H27N5O/c1-34-18-20-6-3-7-21(12-20)28-24(10-11-29-28)25-8-9-26-27(32-25)13-22(14-30-26)23-15-31-33(17-23)16-19-4-2-5-19/h3,6-10,12-15,17,19H,2,4-5,11,16,18H2,1H3
InChIKeyAARUWIPZKTYIBW-UHFFFAOYSA-N
XLogP5.33
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine?
The IUPAC name of 7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine (CID 157055426) is 7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine.
What is the SMILES notation for 7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine?
The canonical SMILES for 7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine is COCc1cccc(C2=NCC=C2c2ccc3ncc(-c4cnn(CC5CCC5)c4)cc3n2)c1.
What is the InChIKey of 7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine?
The InChIKey is AARUWIPZKTYIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-34-18-20-6-3-7-21(12-20)28-24(10-11-29-28)25-8-9-26-27(32-25)13-22(14-30-26)23-15-31-33(17-23)16-19-4-2-5-19/h3,6-10,12-15,17,19H,2,4-5,11,16,18H2,1H3.
What are the key properties of 7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine?
7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine has a molecular weight of 449.56 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-[5-[3-(methoxymethyl)phenyl]-2H-pyrrol-4-yl]-1,5-naphthyridine is sourced from PubChem (CID 157055426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).