[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C22H18F4N6O — CID 58485876

IUPAC[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCCc1ccc(Cc2ccc(C(=O)c3c[nH]c4ncnc(NCC(F)(F)F)c34)c(F)n2)cn1
InChIInChI=1S/C22H18F4N6O/c1-2-13-4-3-12(8-27-13)7-14-5-6-15(19(23)32-14)18(33)16-9-28-20-17(16)21(31-11-30-20)29-10-22(24,25)26/h3-6,8-9,11H,2,7,10H2,1H3,(H2,28,29,30,31)
InChIKeyWXCPSYNKLYMTFM-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.25
Rot. Bonds7

About [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485876) has the molecular formula C22H18F4N6O and a molecular weight of 458.42 g/mol. Its IUPAC name is [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID58485876
Molecular FormulaC22H18F4N6O
Molecular Weight458.42 g/mol
Exact Mass458.15
IUPAC Name[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCCc1ccc(Cc2ccc(C(=O)c3c[nH]c4ncnc(NCC(F)(F)F)c34)c(F)n2)cn1
InChIInChI=1S/C22H18F4N6O/c1-2-13-4-3-12(8-27-13)7-14-5-6-15(19(23)32-14)18(33)16-9-28-20-17(16)21(31-11-30-20)29-10-22(24,25)26/h3-6,8-9,11H,2,7,10H2,1H3,(H2,28,29,30,31)
InChIKeyWXCPSYNKLYMTFM-UHFFFAOYSA-N
XLogP4.25
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485876) is [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CCc1ccc(Cc2ccc(C(=O)c3c[nH]c4ncnc(NCC(F)(F)F)c34)c(F)n2)cn1.
What is the InChIKey of [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is WXCPSYNKLYMTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O/c1-2-13-4-3-12(8-27-13)7-14-5-6-15(19(23)32-14)18(33)16-9-28-20-17(16)21(31-11-30-20)29-10-22(24,25)26/h3-6,8-9,11H,2,7,10H2,1H3,(H2,28,29,30,31).
What are the key properties of [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 458.42 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).