5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one

C26H19F5N6O2 — CID 169249342

IUPAC5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one
SMILESCc1c(Oc2ncc(C(F)(F)F)c(C)c2-c2cc(=O)c3c(-n4nccc4CN)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C26H19F5N6O2/c1-12-15(26(29,30)31)11-34-25(39-20-4-3-16(27)23(28)13(20)2)21(12)18-9-19(38)22-17(36-18)6-7-33-24(22)37-14(10-32)5-8-35-37/h3-9,11H,10,32H2,1-2H3,(H,36,38)
InChIKeyZSHBRRFCPWWDSZ-UHFFFAOYSA-N
MW542.47 g/mol
LogP5.34
Rot. Bonds5

About 5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one

5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one (PubChem CID 169249342) has the molecular formula C26H19F5N6O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one
PubChem CID169249342
Molecular FormulaC26H19F5N6O2
Molecular Weight542.47 g/mol
Exact Mass542.15
IUPAC Name5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one
SMILESCc1c(Oc2ncc(C(F)(F)F)c(C)c2-c2cc(=O)c3c(-n4nccc4CN)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C26H19F5N6O2/c1-12-15(26(29,30)31)11-34-25(39-20-4-3-16(27)23(28)13(20)2)21(12)18-9-19(38)22-17(36-18)6-7-33-24(22)37-14(10-32)5-8-35-37/h3-9,11H,10,32H2,1-2H3,(H,36,38)
InChIKeyZSHBRRFCPWWDSZ-UHFFFAOYSA-N
XLogP5.34
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one (CID 169249342) is 5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one is Cc1c(Oc2ncc(C(F)(F)F)c(C)c2-c2cc(=O)c3c(-n4nccc4CN)nccc3[nH]2)ccc(F)c1F.
What is the InChIKey of 5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one?
The InChIKey is ZSHBRRFCPWWDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5N6O2/c1-12-15(26(29,30)31)11-34-25(39-20-4-3-16(27)23(28)13(20)2)21(12)18-9-19(38)22-17(36-18)6-7-33-24(22)37-14(10-32)5-8-35-37/h3-9,11H,10,32H2,1-2H3,(H,36,38).
What are the key properties of 5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one?
5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one has a molecular weight of 542.47 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 169249342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).