4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

C28H22Cl2F4N4O4 — CID 171926833

IUPAC4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2Nc3ccccc3C2C1
InChIInChI=1S/C26H21Cl2FN4O2.C2HF3O2/c27-19-11-23-25(34)30-12-15(33(23)24(19)28)9-14-5-6-20(29)17(10-14)26(35)32-8-7-22-18(13-32)16-3-1-2-4-21(16)31-22;3-2(4,5)1(6)7/h1-6,10-12,18,22,31H,7-9,13H2,(H,30,34);(H,6,7)
InChIKeyXHZZJJASZROWEZ-UHFFFAOYSA-N
MW625.41 g/mol
LogP5.72
Rot. Bonds3

About 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 171926833) has the molecular formula C28H22Cl2F4N4O4 and a molecular weight of 625.41 g/mol. Its IUPAC name is 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
PubChem CID171926833
Molecular FormulaC28H22Cl2F4N4O4
Molecular Weight625.41 g/mol
Exact Mass624.10
IUPAC Name4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2Nc3ccccc3C2C1
InChIInChI=1S/C26H21Cl2FN4O2.C2HF3O2/c27-19-11-23-25(34)30-12-15(33(23)24(19)28)9-14-5-6-20(29)17(10-14)26(35)32-8-7-22-18(13-32)16-3-1-2-4-21(16)31-22;3-2(4,5)1(6)7/h1-6,10-12,18,22,31H,7-9,13H2,(H,30,34);(H,6,7)
InChIKeyXHZZJJASZROWEZ-UHFFFAOYSA-N
XLogP5.72
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.41
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-(3-(4-(azetidin-1-yl)piperidine-1-carbonyl)-4-fluorobenzyl)-6,7-dichloropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229995
6,7-dichloro-4-(4-fluoro-3-(4-pivaloylpiperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46230332
6,7-dichloro-4-(4-fluoro-3-(4-(2-methyl-2-(methylamino)propanoyl)piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46216788
6,7-dichloro-4-(4-fluoro-3-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46216800
6,7-dichloro-4-(4-fluoro-3-(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46216812
6,7-dichloro-4-(4-fluoro-3-(piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229754
4-(3-(4-butylpiperazine-1-carbonyl)-4-fluorobenzyl)-6,7-dichloropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229802
6,7-dichloro-4-(3-(4-(2-(dimethylamino)ethyl)piperazine-1-carbonyl)-4-fluorobenzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229803
6,7-dichloro-4-(4-fluoro-3-(4-(2-fluorophenyl)piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229848
4-(3-(4-aminopiperidine-1-carbonyl)-4-fluorobenzyl)-6,7-dichloropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229945
6,7-dichloro-4-(3-(4-(dimethylamino)piperidine-1-carbonyl)-4-fluorobenzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229946
6,7-dichloro-4-(3-(4-(diethylamino)piperidine-1-carbonyl)-4-fluorobenzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229947

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (CID 171926833) is 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2Nc3ccccc3C2C1.
What is the InChIKey of 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is XHZZJJASZROWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2FN4O2.C2HF3O2/c27-19-11-23-25(34)30-12-15(33(23)24(19)28)9-14-5-6-20(29)17(10-14)26(35)32-8-7-22-18(13-32)16-3-1-2-4-21(16)31-22;3-2(4,5)1(6)7/h1-6,10-12,18,22,31H,7-9,13H2,(H,30,34);(H,6,7).
What are the key properties of 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 625.41 g/mol, XLogP of 5.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171926833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).