1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid

C25H26F3N7O3 — CID 90187239

IUPAC1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccccc4)n3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N7O.C2HF3O2/c1-16(2)19-14-28-11-6-9-20(28)22(26-19)29-12-10-17(13-29)25-23(31)21-24-15-30(27-21)18-7-4-3-5-8-18;3-2(4,5)1(6)7/h3-9,11,14-17H,10,12-13H2,1-2H3,(H,25,31);(H,6,7)/t17-;/m0./s1
InChIKeySPBAXBJUKUMUAR-LMOVPXPDSA-N
MW529.52 g/mol
LogP3.68
Rot. Bonds5

About 1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid

1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 90187239) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is 1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID90187239
Molecular FormulaC25H26F3N7O3
Molecular Weight529.52 g/mol
Exact Mass529.20
IUPAC Name1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccccc4)n3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N7O.C2HF3O2/c1-16(2)19-14-28-11-6-9-20(28)22(26-19)29-12-10-17(13-29)25-23(31)21-24-15-30(27-21)18-7-4-3-5-8-18;3-2(4,5)1(6)7/h3-9,11,14-17H,10,12-13H2,1-2H3,(H,25,31);(H,6,7)/t17-;/m0./s1
InChIKeySPBAXBJUKUMUAR-LMOVPXPDSA-N
XLogP3.68
TPSA117.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 90187239) is 1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)c1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccccc4)n3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SPBAXBJUKUMUAR-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H25N7O.C2HF3O2/c1-16(2)19-14-28-11-6-9-20(28)22(26-19)29-12-10-17(13-29)25-23(31)21-24-15-30(27-21)18-7-4-3-5-8-18;3-2(4,5)1(6)7/h3-9,11,14-17H,10,12-13H2,1-2H3,(H,25,31);(H,6,7)/t17-;/m0./s1.
What are the key properties of 1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid?
1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 529.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90187239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).