1-(4-fluorophenyl)-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

C25H25F4N7O3 — CID 90187351

IUPAC1-(4-fluorophenyl)-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(-c4ccc(F)cc4)n3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN7O.C2HF3O2/c1-15(2)19-13-29-10-3-4-20(29)22(27-19)30-11-9-17(12-30)26-23(32)21-25-14-31(28-21)18-7-5-16(24)6-8-18;3-2(4,5)1(6)7/h3-8,10,13-15,17H,9,11-12H2,1-2H3,(H,26,32);(H,6,7)/t17-;/m0./s1
InChIKeyXNFSYAHBHSOBQF-LMOVPXPDSA-N
MW547.51 g/mol
LogP3.82
Rot. Bonds5

About 1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 90187351) has the molecular formula C25H25F4N7O3 and a molecular weight of 547.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 CID90187351
Molecular FormulaC25H25F4N7O3
Molecular Weight547.51 g/mol
Exact Mass547.20
IUPAC Name1-(4-fluorophenyl)-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(-c4ccc(F)cc4)n3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN7O.C2HF3O2/c1-15(2)19-13-29-10-3-4-20(29)22(27-19)30-11-9-17(12-30)26-23(32)21-25-14-31(28-21)18-7-5-16(24)6-8-18;3-2(4,5)1(6)7/h3-8,10,13-15,17H,9,11-12H2,1-2H3,(H,26,32);(H,6,7)/t17-;/m0./s1
InChIKeyXNFSYAHBHSOBQF-LMOVPXPDSA-N
XLogP3.82
TPSA117.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 90187351) is 1-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(-c4ccc(F)cc4)n3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-fluorophenyl)-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 XNFSYAHBHSOBQF-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H24FN7O.C2HF3O2/c1-15(2)19-13-29-10-3-4-20(29)22(27-19)30-11-9-17(12-30)26-23(32)21-25-14-31(28-21)18-7-5-16(24)6-8-18;3-2(4,5)1(6)7/h3-8,10,13-15,17H,9,11-12H2,1-2H3,(H,26,32);(H,6,7)/t17-;/m0./s1.
What are the key properties of 1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 547.51 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-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 90187351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).