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

C24H24F3N7O3 — CID 90187587

IUPACN-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccccc4)n3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N7O.C2HF3O2/c1-2-16-13-27-11-6-9-19(27)21(24-16)28-12-10-17(14-28)25-22(30)20-23-15-29(26-20)18-7-4-3-5-8-18;3-2(4,5)1(6)7/h3-9,11,13,15,17H,2,10,12,14H2,1H3,(H,25,30);(H,6,7)/t17-;/m0./s1
InChIKeyWKAOWKZAZLJQHG-LMOVPXPDSA-N
MW515.50 g/mol
LogP3.12
Rot. Bonds5

About N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-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-phenyl-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 90187587) has the molecular formula C24H24F3N7O3 and a molecular weight of 515.50 g/mol. Its IUPAC name is N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-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-phenyl-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID90187587
Molecular FormulaC24H24F3N7O3
Molecular Weight515.50 g/mol
Exact Mass515.19
IUPAC NameN-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccccc4)n3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N7O.C2HF3O2/c1-2-16-13-27-11-6-9-19(27)21(24-16)28-12-10-17(14-28)25-22(30)20-23-15-29(26-20)18-7-4-3-5-8-18;3-2(4,5)1(6)7/h3-9,11,13,15,17H,2,10,12,14H2,1H3,(H,25,30);(H,6,7)/t17-;/m0./s1
InChIKeyWKAOWKZAZLJQHG-LMOVPXPDSA-N
XLogP3.12
TPSA117.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 137639139
CID 137656872
CID 137656872
CID 145979709
CID 145979709
CID 145991256
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CID 44546844
CID 44546844
CID 57385130
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CID 57385382
CID 57385382
CID 57387665
CID 57387665

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-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-phenyl-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 90187587) is N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-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-phenyl-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-phenyl-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid is CCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccccc4)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-phenyl-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WKAOWKZAZLJQHG-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H23N7O.C2HF3O2/c1-2-16-13-27-11-6-9-19(27)21(24-16)28-12-10-17(14-28)25-22(30)20-23-15-29(26-20)18-7-4-3-5-8-18;3-2(4,5)1(6)7/h3-9,11,13,15,17H,2,10,12,14H2,1H3,(H,25,30);(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-phenyl-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-phenyl-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 515.50 g/mol, XLogP of 3.12, 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-phenyl-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90187587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).