6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C32H31F3N6O4 — CID 67159179

IUPAC6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCOC3CCCCC32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30N6O2.C2HF3O2/c37-30(25-8-3-5-20(33-25)18-36-13-14-38-29-10-2-1-9-28(29)36)34-26-15-19(16-27-23(26)17-32-35-27)21-6-4-7-24-22(21)11-12-31-24;3-2(4,5)1(6)7/h3-8,11-12,15-17,28-29,31H,1-2,9-10,13-14,18H2,(H,32,35)(H,34,37);(H,6,7)
InChIKeyPMHDEMSOPJAGGZ-UHFFFAOYSA-N
MW620.63 g/mol
LogP6.14
Rot. Bonds5

About 6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67159179) has the molecular formula C32H31F3N6O4 and a molecular weight of 620.63 g/mol. Its IUPAC name is 6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67159179
Molecular FormulaC32H31F3N6O4
Molecular Weight620.63 g/mol
Exact Mass620.24
IUPAC Name6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCOC3CCCCC32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30N6O2.C2HF3O2/c37-30(25-8-3-5-20(33-25)18-36-13-14-38-29-10-2-1-9-28(29)36)34-26-15-19(16-27-23(26)17-32-35-27)21-6-4-7-24-22(21)11-12-31-24;3-2(4,5)1(6)7/h3-8,11-12,15-17,28-29,31H,1-2,9-10,13-14,18H2,(H,32,35)(H,34,37);(H,6,7)
InChIKeyPMHDEMSOPJAGGZ-UHFFFAOYSA-N
XLogP6.14
TPSA136.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67159179) is 6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCOC3CCCCC32)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PMHDEMSOPJAGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2.C2HF3O2/c37-30(25-8-3-5-20(33-25)18-36-13-14-38-29-10-2-1-9-28(29)36)34-26-15-19(16-27-23(26)17-32-35-27)21-6-4-7-24-22(21)11-12-31-24;3-2(4,5)1(6)7/h3-8,11-12,15-17,28-29,31H,1-2,9-10,13-14,18H2,(H,32,35)(H,34,37);(H,6,7).
What are the key properties of 6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 620.63 g/mol, XLogP of 6.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67159179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).