2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide

C20H17F3N4O2 — CID 42610330

IUPAC2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc2c(C#N)c[nH]c2c1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C20H17F3N4O2/c1-12(17-5-3-15(10-26-17)29-11-20(21,22)23)27-19(28)7-13-2-4-16-14(8-24)9-25-18(16)6-13/h2-6,9-10,12,25H,7,11H2,1H3,(H,27,28)/t12-/m1/s1
InChIKeyXZBCVURGGROXPF-GFCCVEGCSA-N
MW402.38 g/mol
LogP3.80
Rot. Bonds6

About 2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide

2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide (PubChem CID 42610330) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
PubChem CID42610330
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc2c(C#N)c[nH]c2c1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C20H17F3N4O2/c1-12(17-5-3-15(10-26-17)29-11-20(21,22)23)27-19(28)7-13-2-4-16-14(8-24)9-25-18(16)6-13/h2-6,9-10,12,25H,7,11H2,1H3,(H,27,28)/t12-/m1/s1
InChIKeyXZBCVURGGROXPF-GFCCVEGCSA-N
XLogP3.80
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of 2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide (CID 42610330) is 2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for 2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for 2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide is C[C@@H](NC(=O)Cc1ccc2c(C#N)c[nH]c2c1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of 2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The InChIKey is XZBCVURGGROXPF-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-12(17-5-3-15(10-26-17)29-11-20(21,22)23)27-19(28)7-13-2-4-16-14(8-24)9-25-18(16)6-13/h2-6,9-10,12,25H,7,11H2,1H3,(H,27,28)/t12-/m1/s1.
What are the key properties of 2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide has a molecular weight of 402.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 42610330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).