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

C24H21F3N4O2 — CID 42610078

IUPAC2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(-c2ccnc3[nH]ccc23)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C24H21F3N4O2/c1-15(21-7-6-18(13-30-21)33-14-24(25,26)27)31-22(32)12-16-2-4-17(5-3-16)19-8-10-28-23-20(19)9-11-29-23/h2-11,13,15H,12,14H2,1H3,(H,28,29)(H,31,32)/t15-/m1/s1
InChIKeyMLAZPAXGQRSMIS-OAHLLOKOSA-N
MW454.45 g/mol
LogP4.99
Rot. Bonds7

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

2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide (PubChem CID 42610078) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
PubChem CID42610078
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(-c2ccnc3[nH]ccc23)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C24H21F3N4O2/c1-15(21-7-6-18(13-30-21)33-14-24(25,26)27)31-22(32)12-16-2-4-17(5-3-16)19-8-10-28-23-20(19)9-11-29-23/h2-11,13,15H,12,14H2,1H3,(H,28,29)(H,31,32)/t15-/m1/s1
InChIKeyMLAZPAXGQRSMIS-OAHLLOKOSA-N
XLogP4.99
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of 2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide (CID 42610078) is 2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for 2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for 2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide is C[C@@H](NC(=O)Cc1ccc(-c2ccnc3[nH]ccc23)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of 2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The InChIKey is MLAZPAXGQRSMIS-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-15(21-7-6-18(13-30-21)33-14-24(25,26)27)31-22(32)12-16-2-4-17(5-3-16)19-8-10-28-23-20(19)9-11-29-23/h2-11,13,15H,12,14H2,1H3,(H,28,29)(H,31,32)/t15-/m1/s1.
What are the key properties of 2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide has a molecular weight of 454.45 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 42610078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).