N-[(3R,4R)-3-amino-1-[2-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide

C20H19F4N7O2 — CID 176780918

About N-[(3R,4R)-3-amino-1-[2-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide

N-[(3R,4R)-3-amino-1-[2-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide (PubChem CID 176780918) has the molecular formula C20H19F4N7O2 and a molecular weight of 465.41 g/mol. Its IUPAC name is N-[(3R,4R)-3-amino-1-[2-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,4R)-3-amino-1-[2-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide
• PubChem CID: 176780918
• Molecular Formula: C20H19F4N7O2
• Molecular Weight: 465.41 g/mol
• Exact Mass: 465.15
• IUPAC Name: N-[(3R,4R)-3-amino-1-[2-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide
• SMILES: N[C@@]1(NC(=O)c2cnccn2)CN(c2cc(-c3cnn(CC(F)(F)F)c3)ccc2F)C[C@H]1O
• InChI: InChI=1S/C20H19F4N7O2/c21-14-2-1-12(13-6-28-31(8-13)11-20(22,23)24)5-16(14)30-9-17(32)19(25,10-30)29-18(33)15-7-26-3-4-27-15/h1-8,17,32H,9-11,25H2,(H,29,33)/t17-,19-/m1/s1
• InChIKey: RBIOJFOKIONHBL-IEBWSBKVSA-N
• XLogP: 1.31
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.41
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-amino-1-[2-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(3R,4R)-3-amino-1-[2-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide (CID 176780918) is N-[(3R,4R)-3-amino-1-[2-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(3R,4R)-3-amino-1-[2-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(3R,4R)-3-amino-1-[2-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide is N[C@@]1(NC(=O)c2cnccn2)CN(c2cc(-c3cnn(CC(F)(F)F)c3)ccc2F)C[C@H]1O.

What is the InChIKey of N-[(3R,4R)-3-amino-1-[2-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide?

The InChIKey is RBIOJFOKIONHBL-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H19F4N7O2/c21-14-2-1-12(13-6-28-31(8-13)11-20(22,23)24)5-16(14)30-9-17(32)19(25,10-30)29-18(33)15-7-26-3-4-27-15/h1-8,17,32H,9-11,25H2,(H,29,33)/t17-,19-/m1/s1.

What are the key properties of N-[(3R,4R)-3-amino-1-[2-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide?

N-[(3R,4R)-3-amino-1-[2-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 465.41 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-3-amino-1-[2-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 176780918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).