1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide

C19H16F2N8O — CID 75204197

IUPAC1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCN(c2nccn3ccnc23)C1)c1ncn(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C19H16F2N8O/c20-14-2-1-13(9-15(14)21)29-11-24-16(26-29)19(30)25-12-3-6-28(10-12)18-17-22-4-7-27(17)8-5-23-18/h1-2,4-5,7-9,11-12H,3,6,10H2,(H,25,30)/t12-/m0/s1
InChIKeyJLRIWLHZBUXSGK-LBPRGKRZSA-N
MW410.39 g/mol
LogP1.60
Rot. Bonds4

About 1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide

1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 75204197) has the molecular formula C19H16F2N8O and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID75204197
Molecular FormulaC19H16F2N8O
Molecular Weight410.39 g/mol
Exact Mass410.14
IUPAC Name1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCN(c2nccn3ccnc23)C1)c1ncn(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C19H16F2N8O/c20-14-2-1-13(9-15(14)21)29-11-24-16(26-29)19(30)25-12-3-6-28(10-12)18-17-22-4-7-27(17)8-5-23-18/h1-2,4-5,7-9,11-12H,3,6,10H2,(H,25,30)/t12-/m0/s1
InChIKeyJLRIWLHZBUXSGK-LBPRGKRZSA-N
XLogP1.60
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide (CID 75204197) is 1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)c1ncn(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is JLRIWLHZBUXSGK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16F2N8O/c20-14-2-1-13(9-15(14)21)29-11-24-16(26-29)19(30)25-12-3-6-28(10-12)18-17-22-4-7-27(17)8-5-23-18/h1-2,4-5,7-9,11-12H,3,6,10H2,(H,25,30)/t12-/m0/s1.
What are the key properties of 1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 410.39 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 75204197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).