1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C23H20ClF3N6O3 — CID 90187044

IUPAC1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccn(-c2ccc(Cl)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19ClN6O.C2HF3O2/c22-15-3-5-17(6-4-15)28-12-8-18(25-28)21(29)24-16-7-11-27(14-16)20-19-2-1-10-26(19)13-9-23-20;3-2(4,5)1(6)7/h1-6,8-10,12-13,16H,7,11,14H2,(H,24,29);(H,6,7)/t16-;/m0./s1
InChIKeyBEYGYUXLOBXWPB-NTISSMGPSA-N
MW520.90 g/mol
LogP3.82
Rot. Bonds4

About 1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 90187044) has the molecular formula C23H20ClF3N6O3 and a molecular weight of 520.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID90187044
Molecular FormulaC23H20ClF3N6O3
Molecular Weight520.90 g/mol
Exact Mass520.12
IUPAC Name1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccn(-c2ccc(Cl)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19ClN6O.C2HF3O2/c22-15-3-5-17(6-4-15)28-12-8-18(25-28)21(29)24-16-7-11-27(14-16)20-19-2-1-10-26(19)13-9-23-20;3-2(4,5)1(6)7/h1-6,8-10,12-13,16H,7,11,14H2,(H,24,29);(H,6,7)/t16-;/m0./s1
InChIKeyBEYGYUXLOBXWPB-NTISSMGPSA-N
XLogP3.82
TPSA104.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.90
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 90187044) is 1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccn(-c2ccc(Cl)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BEYGYUXLOBXWPB-NTISSMGPSA-N. The full InChI is InChI=1S/C21H19ClN6O.C2HF3O2/c22-15-3-5-17(6-4-15)28-12-8-18(25-28)21(29)24-16-7-11-27(14-16)20-19-2-1-10-26(19)13-9-23-20;3-2(4,5)1(6)7/h1-6,8-10,12-13,16H,7,11,14H2,(H,24,29);(H,6,7)/t16-;/m0./s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 520.90 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90187044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).