[5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone

C22H18F2N6O — CID 118660681

IUPAC[5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(F)(F)C5)nc34)cc2)cn1
InChIInChI=1S/C22H18F2N6O/c1-29-10-15(8-27-29)13-2-4-14(5-3-13)17-9-26-20(25)16-6-7-18(28-19(16)17)21(31)30-11-22(23,24)12-30/h2-10H,11-12H2,1H3,(H2,25,26)
InChIKeyQBMVSTFFMINBKY-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.37
Rot. Bonds3

About [5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone

[5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 118660681) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is [5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID118660681
Molecular FormulaC22H18F2N6O
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name[5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(F)(F)C5)nc34)cc2)cn1
InChIInChI=1S/C22H18F2N6O/c1-29-10-15(8-27-29)13-2-4-14(5-3-13)17-9-26-20(25)16-6-7-18(28-19(16)17)21(31)30-11-22(23,24)12-30/h2-10H,11-12H2,1H3,(H2,25,26)
InChIKeyQBMVSTFFMINBKY-UHFFFAOYSA-N
XLogP3.37
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 118660681) is [5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone is Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(F)(F)C5)nc34)cc2)cn1.
What is the InChIKey of [5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is QBMVSTFFMINBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O/c1-29-10-15(8-27-29)13-2-4-14(5-3-13)17-9-26-20(25)16-6-7-18(28-19(16)17)21(31)30-11-22(23,24)12-30/h2-10H,11-12H2,1H3,(H2,25,26).
What are the key properties of [5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 420.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 118660681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).