1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate

C34H25F3N6O2 — CID 87423124

IUPAC1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(-c2cc3c(-c4cn[nH]c4)nccc3nc2-c2ccc(C[NH2+]c3ccc4[nH]ccc4c3)cc2)cc1
InChIInChI=1S/C32H24N6.C2HF3O2/c1-2-4-22(5-3-1)27-17-28-30(13-15-34-31(28)25-19-36-37-20-25)38-32(27)23-8-6-21(7-9-23)18-35-26-10-11-29-24(16-26)12-14-33-29;3-2(4,5)1(6)7/h1-17,19-20,33,35H,18H2,(H,36,37);(H,6,7)
InChIKeyROAAXVFVFYNSSQ-UHFFFAOYSA-N
MW606.61 g/mol
LogP5.53
Rot. Bonds6

About 1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate

1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate (PubChem CID 87423124) has the molecular formula C34H25F3N6O2 and a molecular weight of 606.61 g/mol. Its IUPAC name is 1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate
PubChem CID87423124
Molecular FormulaC34H25F3N6O2
Molecular Weight606.61 g/mol
Exact Mass606.20
IUPAC Name1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(-c2cc3c(-c4cn[nH]c4)nccc3nc2-c2ccc(C[NH2+]c3ccc4[nH]ccc4c3)cc2)cc1
InChIInChI=1S/C32H24N6.C2HF3O2/c1-2-4-22(5-3-1)27-17-28-30(13-15-34-31(28)25-19-36-37-20-25)38-32(27)23-8-6-21(7-9-23)18-35-26-10-11-29-24(16-26)12-14-33-29;3-2(4,5)1(6)7/h1-17,19-20,33,35H,18H2,(H,36,37);(H,6,7)
InChIKeyROAAXVFVFYNSSQ-UHFFFAOYSA-N
XLogP5.53
TPSA126.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.61
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of 1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate (CID 87423124) is 1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for 1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.c1ccc(-c2cc3c(-c4cn[nH]c4)nccc3nc2-c2ccc(C[NH2+]c3ccc4[nH]ccc4c3)cc2)cc1.
What is the InChIKey of 1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is ROAAXVFVFYNSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6.C2HF3O2/c1-2-4-22(5-3-1)27-17-28-30(13-15-34-31(28)25-19-36-37-20-25)38-32(27)23-8-6-21(7-9-23)18-35-26-10-11-29-24(16-26)12-14-33-29;3-2(4,5)1(6)7/h1-17,19-20,33,35H,18H2,(H,36,37);(H,6,7).
What are the key properties of 1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate?
1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 606.61 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87423124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).