(2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide

C21H21F3N6O2 — CID 71252847

IUPAC(2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide
SMILESC[C@@H](NCC(F)(F)F)C(=O)Nc1cncc(-c2c[nH]c3ncc(C4=CCOCC4)cc23)n1
InChIInChI=1S/C21H21F3N6O2/c1-12(28-11-21(22,23)24)20(31)30-18-10-25-9-17(29-18)16-8-27-19-15(16)6-14(7-26-19)13-2-4-32-5-3-13/h2,6-10,12,28H,3-5,11H2,1H3,(H,26,27)(H,29,30,31)/t12-/m1/s1
InChIKeyVVBUVZRRYLNXRS-GFCCVEGCSA-N
MW446.43 g/mol
LogP3.30
Rot. Bonds6

About (2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide

(2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide (PubChem CID 71252847) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is (2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide
PubChem CID71252847
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name(2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide
SMILESC[C@@H](NCC(F)(F)F)C(=O)Nc1cncc(-c2c[nH]c3ncc(C4=CCOCC4)cc23)n1
InChIInChI=1S/C21H21F3N6O2/c1-12(28-11-21(22,23)24)20(31)30-18-10-25-9-17(29-18)16-8-27-19-15(16)6-14(7-26-19)13-2-4-32-5-3-13/h2,6-10,12,28H,3-5,11H2,1H3,(H,26,27)(H,29,30,31)/t12-/m1/s1
InChIKeyVVBUVZRRYLNXRS-GFCCVEGCSA-N
XLogP3.30
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide?
The IUPAC name of (2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide (CID 71252847) is (2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide.
What is the SMILES notation for (2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide?
The canonical SMILES for (2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide is C[C@@H](NCC(F)(F)F)C(=O)Nc1cncc(-c2c[nH]c3ncc(C4=CCOCC4)cc23)n1.
What is the InChIKey of (2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide?
The InChIKey is VVBUVZRRYLNXRS-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-12(28-11-21(22,23)24)20(31)30-18-10-25-9-17(29-18)16-8-27-19-15(16)6-14(7-26-19)13-2-4-32-5-3-13/h2,6-10,12,28H,3-5,11H2,1H3,(H,26,27)(H,29,30,31)/t12-/m1/s1.
What are the key properties of (2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide?
(2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide has a molecular weight of 446.43 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide is sourced from PubChem (CID 71252847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).