1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C25H25F3N6O3 — CID 90187369

IUPAC1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1-n1ccc(C(=O)N[C@H]2CCN(c3nccn4ccc(C)c34)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N6O.C2HF3O2/c1-16-5-3-4-6-20(16)29-13-9-19(26-29)23(30)25-18-8-12-28(15-18)22-21-17(2)7-11-27(21)14-10-24-22;3-2(4,5)1(6)7/h3-7,9-11,13-14,18H,8,12,15H2,1-2H3,(H,25,30);(H,6,7)/t18-;/m0./s1
InChIKeyJIJMHLLPYPRKFV-FERBBOLQSA-N
MW514.51 g/mol
LogP3.78
Rot. Bonds4

About 1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 90187369) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID90187369
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1-n1ccc(C(=O)N[C@H]2CCN(c3nccn4ccc(C)c34)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N6O.C2HF3O2/c1-16-5-3-4-6-20(16)29-13-9-19(26-29)23(30)25-18-8-12-28(15-18)22-21-17(2)7-11-27(21)14-10-24-22;3-2(4,5)1(6)7/h3-7,9-11,13-14,18H,8,12,15H2,1-2H3,(H,25,30);(H,6,7)/t18-;/m0./s1
InChIKeyJIJMHLLPYPRKFV-FERBBOLQSA-N
XLogP3.78
TPSA104.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 90187369) is 1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccccc1-n1ccc(C(=O)N[C@H]2CCN(c3nccn4ccc(C)c34)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JIJMHLLPYPRKFV-FERBBOLQSA-N. The full InChI is InChI=1S/C23H24N6O.C2HF3O2/c1-16-5-3-4-6-20(16)29-13-9-19(26-29)23(30)25-18-8-12-28(15-18)22-21-17(2)7-11-27(21)14-10-24-22;3-2(4,5)1(6)7/h3-7,9-11,13-14,18H,8,12,15H2,1-2H3,(H,25,30);(H,6,7)/t18-;/m0./s1.
What are the key properties of 1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 514.51 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90187369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).