6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C32H32F3N7O3 — CID 67159019

IUPAC6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-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(CN2CCN3CCCCC3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H31N7O.C2HF3O2/c38-30(27-9-3-5-21(33-27)18-36-13-14-37-12-2-1-6-22(37)19-36)34-28-15-20(16-29-25(28)17-32-35-29)23-7-4-8-26-24(23)10-11-31-26;3-2(4,5)1(6)7/h3-5,7-11,15-17,22,31H,1-2,6,12-14,18-19H2,(H,32,35)(H,34,38);(H,6,7)
InChIKeySQUDVUKXCGRYHQ-UHFFFAOYSA-N
MW619.65 g/mol
LogP5.66
Rot. Bonds5

About 6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67159019) has the molecular formula C32H32F3N7O3 and a molecular weight of 619.65 g/mol. Its IUPAC name is 6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67159019
Molecular FormulaC32H32F3N7O3
Molecular Weight619.65 g/mol
Exact Mass619.25
IUPAC Name6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-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(CN2CCN3CCCCC3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H31N7O.C2HF3O2/c38-30(27-9-3-5-21(33-27)18-36-13-14-37-12-2-1-6-22(37)19-36)34-28-15-20(16-29-25(28)17-32-35-29)23-7-4-8-26-24(23)10-11-31-26;3-2(4,5)1(6)7/h3-5,7-11,15-17,22,31H,1-2,6,12-14,18-19H2,(H,32,35)(H,34,38);(H,6,7)
InChIKeySQUDVUKXCGRYHQ-UHFFFAOYSA-N
XLogP5.66
TPSA130.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.65
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67159019) is 6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-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(CN2CCN3CCCCC3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SQUDVUKXCGRYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O.C2HF3O2/c38-30(27-9-3-5-21(33-27)18-36-13-14-37-12-2-1-6-22(37)19-36)34-28-15-20(16-29-25(28)17-32-35-29)23-7-4-8-26-24(23)10-11-31-26;3-2(4,5)1(6)7/h3-5,7-11,15-17,22,31H,1-2,6,12-14,18-19H2,(H,32,35)(H,34,38);(H,6,7).
What are the key properties of 6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 619.65 g/mol, XLogP of 5.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67159019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).