4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide

C22H20F3N5O2 — CID 67289792

IUPAC4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide
SMILESCC(NC(=O)c1cc2c(Cn3ccnc3)cccc2[nH]1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C22H20F3N5O2/c1-14(18-6-5-16(10-27-18)32-12-22(23,24)25)28-21(31)20-9-17-15(3-2-4-19(17)29-20)11-30-8-7-26-13-30/h2-10,13-14,29H,11-12H2,1H3,(H,28,31)
InChIKeyXYRRDTYCXRMEKO-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.24
Rot. Bonds7

About 4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide

4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide (PubChem CID 67289792) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide
PubChem CID67289792
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide
SMILESCC(NC(=O)c1cc2c(Cn3ccnc3)cccc2[nH]1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C22H20F3N5O2/c1-14(18-6-5-16(10-27-18)32-12-22(23,24)25)28-21(31)20-9-17-15(3-2-4-19(17)29-20)11-30-8-7-26-13-30/h2-10,13-14,29H,11-12H2,1H3,(H,28,31)
InChIKeyXYRRDTYCXRMEKO-UHFFFAOYSA-N
XLogP4.24
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide (CID 67289792) is 4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide is CC(NC(=O)c1cc2c(Cn3ccnc3)cccc2[nH]1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide?
The InChIKey is XYRRDTYCXRMEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-14(18-6-5-16(10-27-18)32-12-22(23,24)25)28-21(31)20-9-17-15(3-2-4-19(17)29-20)11-30-8-7-26-13-30/h2-10,13-14,29H,11-12H2,1H3,(H,28,31).
What are the key properties of 4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide?
4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide has a molecular weight of 443.43 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 67289792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).