2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide

C23H20F3N5O2 — CID 42610140

IUPAC2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(-c2ncnc3[nH]ccc23)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C23H20F3N5O2/c1-14(19-7-6-17(11-28-19)33-12-23(24,25)26)31-20(32)10-15-2-4-16(5-3-15)21-18-8-9-27-22(18)30-13-29-21/h2-9,11,13-14H,10,12H2,1H3,(H,31,32)(H,27,29,30)/t14-/m1/s1
InChIKeyCIONPLJSJJPPCC-CQSZACIVSA-N
MW455.44 g/mol
LogP4.38
Rot. Bonds7

About 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide

2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide (PubChem CID 42610140) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
PubChem CID42610140
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(-c2ncnc3[nH]ccc23)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C23H20F3N5O2/c1-14(19-7-6-17(11-28-19)33-12-23(24,25)26)31-20(32)10-15-2-4-16(5-3-15)21-18-8-9-27-22(18)30-13-29-21/h2-9,11,13-14H,10,12H2,1H3,(H,31,32)(H,27,29,30)/t14-/m1/s1
InChIKeyCIONPLJSJJPPCC-CQSZACIVSA-N
XLogP4.38
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide (CID 42610140) is 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide is C[C@@H](NC(=O)Cc1ccc(-c2ncnc3[nH]ccc23)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The InChIKey is CIONPLJSJJPPCC-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-14(19-7-6-17(11-28-19)33-12-23(24,25)26)31-20(32)10-15-2-4-16(5-3-15)21-18-8-9-27-22(18)30-13-29-21/h2-9,11,13-14H,10,12H2,1H3,(H,31,32)(H,27,29,30)/t14-/m1/s1.
What are the key properties of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide has a molecular weight of 455.44 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 42610140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).