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

C24H23F4N7O3 — CID 90187534

IUPACN-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccc(F)cc4)n3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22FN7O.C2HF3O2/c1-2-16-12-28-10-3-4-19(28)21(25-16)29-11-9-17(13-29)26-22(31)20-24-14-30(27-20)18-7-5-15(23)6-8-18;3-2(4,5)1(6)7/h3-8,10,12,14,17H,2,9,11,13H2,1H3,(H,26,31);(H,6,7)/t17-;/m0./s1
InChIKeyRFHZWHAWZHSPLA-LMOVPXPDSA-N
MW533.49 g/mol
LogP3.26
Rot. Bonds5

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

N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 90187534) has the molecular formula C24H23F4N7O3 and a molecular weight of 533.49 g/mol. Its IUPAC name is N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID90187534
Molecular FormulaC24H23F4N7O3
Molecular Weight533.49 g/mol
Exact Mass533.18
IUPAC NameN-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccc(F)cc4)n3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22FN7O.C2HF3O2/c1-2-16-12-28-10-3-4-19(28)21(25-16)29-11-9-17(13-29)26-22(31)20-24-14-30(27-20)18-7-5-15(23)6-8-18;3-2(4,5)1(6)7/h3-8,10,12,14,17H,2,9,11,13H2,1H3,(H,26,31);(H,6,7)/t17-;/m0./s1
InChIKeyRFHZWHAWZHSPLA-LMOVPXPDSA-N
XLogP3.26
TPSA117.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 90187534) is N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid is CCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccc(F)cc4)n3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RFHZWHAWZHSPLA-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H22FN7O.C2HF3O2/c1-2-16-12-28-10-3-4-19(28)21(25-16)29-11-9-17(13-29)26-22(31)20-24-14-30(27-20)18-7-5-15(23)6-8-18;3-2(4,5)1(6)7/h3-8,10,12,14,17H,2,9,11,13H2,1H3,(H,26,31);(H,6,7)/t17-;/m0./s1.
What are the key properties of N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.49 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90187534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).