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

C22H23N7O — CID 90187588

IUPACN-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccccc4)n3)C2)n1
InChIInChI=1S/C22H23N7O/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/h3-9,11,13,15,17H,2,10,12,14H2,1H3,(H,25,30)/t17-/m0/s1
InChIKeyXJCCAYOHDAFPIP-KRWDZBQOSA-N
MW401.47 g/mol
LogP2.49
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

N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 90187588) has the molecular formula C22H23N7O and a molecular weight of 401.47 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.

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
PubChem CID90187588
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC NameN-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccccc4)n3)C2)n1
InChIInChI=1S/C22H23N7O/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/h3-9,11,13,15,17H,2,10,12,14H2,1H3,(H,25,30)/t17-/m0/s1
InChIKeyXJCCAYOHDAFPIP-KRWDZBQOSA-N
XLogP2.49
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.49
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]-1-phenyl-1,2,4-triazole-3-carboxamide?
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 (CID 90187588) is N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide.
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?
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 is CCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccccc4)n3)C2)n1.
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?
The InChIKey is XJCCAYOHDAFPIP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N7O/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/h3-9,11,13,15,17H,2,10,12,14H2,1H3,(H,25,30)/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?
N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 2.49, 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]-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 90187588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).