3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide

C20H18F6N8O — CID 170221810

IUPAC3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2cc(-c3cnn(CC(F)(F)F)c3)ncc2F)nc1C(=O)NC1CNCC(F)(F)C1
InChIInChI=1S/C20H18F6N8O/c21-13-5-29-14(10-3-31-34(7-10)9-20(24,25)26)1-12(13)15-6-30-17(27)16(33-15)18(35)32-11-2-19(22,23)8-28-4-11/h1,3,5-7,11,28H,2,4,8-9H2,(H2,27,30)(H,32,35)
InChIKeyTWACYBNKJPJQGK-UHFFFAOYSA-N
MW500.41 g/mol
LogP2.41
Rot. Bonds5

About 3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide

3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide (PubChem CID 170221810) has the molecular formula C20H18F6N8O and a molecular weight of 500.41 g/mol. Its IUPAC name is 3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide
PubChem CID170221810
Molecular FormulaC20H18F6N8O
Molecular Weight500.41 g/mol
Exact Mass500.15
IUPAC Name3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2cc(-c3cnn(CC(F)(F)F)c3)ncc2F)nc1C(=O)NC1CNCC(F)(F)C1
InChIInChI=1S/C20H18F6N8O/c21-13-5-29-14(10-3-31-34(7-10)9-20(24,25)26)1-12(13)15-6-30-17(27)16(33-15)18(35)32-11-2-19(22,23)8-28-4-11/h1,3,5-7,11,28H,2,4,8-9H2,(H2,27,30)(H,32,35)
InChIKeyTWACYBNKJPJQGK-UHFFFAOYSA-N
XLogP2.41
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.41
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide (CID 170221810) is 3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide is Nc1ncc(-c2cc(-c3cnn(CC(F)(F)F)c3)ncc2F)nc1C(=O)NC1CNCC(F)(F)C1.
What is the InChIKey of 3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is TWACYBNKJPJQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N8O/c21-13-5-29-14(10-3-31-34(7-10)9-20(24,25)26)1-12(13)15-6-30-17(27)16(33-15)18(35)32-11-2-19(22,23)8-28-4-11/h1,3,5-7,11,28H,2,4,8-9H2,(H2,27,30)(H,32,35).
What are the key properties of 3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 500.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5,5-difluoropiperidin-3-yl)-6-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 170221810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).