1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide

C20H18FN7O — CID 90187630

IUPAC1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ncn(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H18FN7O/c21-14-3-5-16(6-4-14)28-13-23-18(25-28)20(29)24-15-7-10-27(12-15)19-17-2-1-9-26(17)11-8-22-19/h1-6,8-9,11,13,15H,7,10,12H2,(H,24,29)/t15-/m0/s1
InChIKeyMDEPQPNGXJIOOB-HNNXBMFYSA-N
MW391.41 g/mol
LogP2.06
Rot. Bonds4

About 1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 90187630) has the molecular formula C20H18FN7O and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID90187630
Molecular FormulaC20H18FN7O
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ncn(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H18FN7O/c21-14-3-5-16(6-4-14)28-13-23-18(25-28)20(29)24-15-7-10-27(12-15)19-17-2-1-9-26(17)11-8-22-19/h1-6,8-9,11,13,15H,7,10,12H2,(H,24,29)/t15-/m0/s1
InChIKeyMDEPQPNGXJIOOB-HNNXBMFYSA-N
XLogP2.06
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide (CID 90187630) is 1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ncn(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is MDEPQPNGXJIOOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18FN7O/c21-14-3-5-16(6-4-14)28-13-23-18(25-28)20(29)24-15-7-10-27(12-15)19-17-2-1-9-26(17)11-8-22-19/h1-6,8-9,11,13,15H,7,10,12H2,(H,24,29)/t15-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 391.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 90187630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).