1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide

C18H16FN9O — CID 86720540

IUPAC1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1ncn(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H16FN9O/c19-12-1-3-14(4-2-12)28-10-21-15(25-28)18(29)23-13-5-7-26(9-13)16-17-24-22-11-27(17)8-6-20-16/h1-4,6,8,10-11,13H,5,7,9H2,(H,23,29)/t13-/m0/s1
InChIKeyJTFXNPPLBCHENU-ZDUSSCGKSA-N
MW393.39 g/mol
LogP0.85
Rot. Bonds4

About 1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 86720540) has the molecular formula C18H16FN9O and a molecular weight of 393.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID86720540
Molecular FormulaC18H16FN9O
Molecular Weight393.39 g/mol
Exact Mass393.15
IUPAC Name1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1ncn(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H16FN9O/c19-12-1-3-14(4-2-12)28-10-21-15(25-28)18(29)23-13-5-7-26(9-13)16-17-24-22-11-27(17)8-6-20-16/h1-4,6,8,10-11,13H,5,7,9H2,(H,23,29)/t13-/m0/s1
InChIKeyJTFXNPPLBCHENU-ZDUSSCGKSA-N
XLogP0.85
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide (CID 86720540) is 1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1ncn(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is JTFXNPPLBCHENU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16FN9O/c19-12-1-3-14(4-2-12)28-10-21-15(25-28)18(29)23-13-5-7-26(9-13)16-17-24-22-11-27(17)8-6-20-16/h1-4,6,8,10-11,13H,5,7,9H2,(H,23,29)/t13-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 393.39 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 86720540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).