N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide

C23H26FN7O — CID 163494914

IUPACN-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide
SMILESCCc1cn2cccc2c(N2CC[C@H](NC(=O)C3=NN(c4ccc(F)cc4)CN3C)C2)n1
InChIInChI=1S/C23H26FN7O/c1-3-17-13-29-11-4-5-20(29)21(25-17)30-12-10-18(14-30)26-23(32)22-27-31(15-28(22)2)19-8-6-16(24)7-9-19/h4-9,11,13,18H,3,10,12,14-15H2,1-2H3,(H,26,32)/t18-/m0/s1
InChIKeyCPWAWAOJLDXWJF-SFHVURJKSA-N
MW435.51 g/mol
LogP2.45
Rot. Bonds5

About N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide

N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide (PubChem CID 163494914) has the molecular formula C23H26FN7O and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide
PubChem CID163494914
Molecular FormulaC23H26FN7O
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC NameN-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide
SMILESCCc1cn2cccc2c(N2CC[C@H](NC(=O)C3=NN(c4ccc(F)cc4)CN3C)C2)n1
InChIInChI=1S/C23H26FN7O/c1-3-17-13-29-11-4-5-20(29)21(25-17)30-12-10-18(14-30)26-23(32)22-27-31(15-28(22)2)19-8-6-16(24)7-9-19/h4-9,11,13,18H,3,10,12,14-15H2,1-2H3,(H,26,32)/t18-/m0/s1
InChIKeyCPWAWAOJLDXWJF-SFHVURJKSA-N
XLogP2.45
TPSA68.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide (CID 163494914) is N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide is CCc1cn2cccc2c(N2CC[C@H](NC(=O)C3=NN(c4ccc(F)cc4)CN3C)C2)n1.
What is the InChIKey of N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide?
The InChIKey is CPWAWAOJLDXWJF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26FN7O/c1-3-17-13-29-11-4-5-20(29)21(25-17)30-12-10-18(14-30)26-23(32)22-27-31(15-28(22)2)19-8-6-16(24)7-9-19/h4-9,11,13,18H,3,10,12,14-15H2,1-2H3,(H,26,32)/t18-/m0/s1.
What are the key properties of N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide?
N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-(4-fluorophenyl)-4-methyl-3H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 163494914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).