2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine

C22H18F2N8 — CID 146661718

IUPAC2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine
SMILESCNCCn1cc(-c2cnc3ccc(-c4cn[nH]c4-c4ccc(F)c(F)c4)nc3c2)nn1
InChIInChI=1S/C22H18F2N8/c1-25-6-7-32-12-21(29-31-32)14-9-20-19(26-10-14)5-4-18(28-20)15-11-27-30-22(15)13-2-3-16(23)17(24)8-13/h2-5,8-12,25H,6-7H2,1H3,(H,27,30)
InChIKeyBJWNFRFNQLJCIP-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.44
Rot. Bonds6

About 2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine

2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine (PubChem CID 146661718) has the molecular formula C22H18F2N8 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine
PubChem CID146661718
Molecular FormulaC22H18F2N8
Molecular Weight432.44 g/mol
Exact Mass432.16
IUPAC Name2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine
SMILESCNCCn1cc(-c2cnc3ccc(-c4cn[nH]c4-c4ccc(F)c(F)c4)nc3c2)nn1
InChIInChI=1S/C22H18F2N8/c1-25-6-7-32-12-21(29-31-32)14-9-20-19(26-10-14)5-4-18(28-20)15-11-27-30-22(15)13-2-3-16(23)17(24)8-13/h2-5,8-12,25H,6-7H2,1H3,(H,27,30)
InChIKeyBJWNFRFNQLJCIP-UHFFFAOYSA-N
XLogP3.44
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine?
The IUPAC name of 2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine (CID 146661718) is 2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine is CNCCn1cc(-c2cnc3ccc(-c4cn[nH]c4-c4ccc(F)c(F)c4)nc3c2)nn1.
What is the InChIKey of 2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine?
The InChIKey is BJWNFRFNQLJCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N8/c1-25-6-7-32-12-21(29-31-32)14-9-20-19(26-10-14)5-4-18(28-20)15-11-27-30-22(15)13-2-3-16(23)17(24)8-13/h2-5,8-12,25H,6-7H2,1H3,(H,27,30).
What are the key properties of 2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine?
2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine has a molecular weight of 432.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]triazol-1-yl]-N-methylethanamine is sourced from PubChem (CID 146661718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).