3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide

C29H23F3N8O2 — CID 44533868

IUPAC3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cnc2c(c1)nc(-c1cnc(-c3ccccc3)[nH]1)n2CCc1cnc[nH]1
InChIInChI=1S/C29H23F3N8O2/c30-29(31,32)42-22-8-4-5-18(11-22)13-36-28(41)20-12-23-26(35-14-20)40(10-9-21-15-33-17-37-21)27(39-23)24-16-34-25(38-24)19-6-2-1-3-7-19/h1-8,11-12,14-17H,9-10,13H2,(H,33,37)(H,34,38)(H,36,41)
InChIKeyZWQXFQIEXKTQNA-UHFFFAOYSA-N
MW572.55 g/mol
LogP5.28
Rot. Bonds9

About 3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide

3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 44533868) has the molecular formula C29H23F3N8O2 and a molecular weight of 572.55 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID44533868
Molecular FormulaC29H23F3N8O2
Molecular Weight572.55 g/mol
Exact Mass572.19
IUPAC Name3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cnc2c(c1)nc(-c1cnc(-c3ccccc3)[nH]1)n2CCc1cnc[nH]1
InChIInChI=1S/C29H23F3N8O2/c30-29(31,32)42-22-8-4-5-18(11-22)13-36-28(41)20-12-23-26(35-14-20)40(10-9-21-15-33-17-37-21)27(39-23)24-16-34-25(38-24)19-6-2-1-3-7-19/h1-8,11-12,14-17H,9-10,13H2,(H,33,37)(H,34,38)(H,36,41)
InChIKeyZWQXFQIEXKTQNA-UHFFFAOYSA-N
XLogP5.28
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 44533868) is 3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)c1cnc2c(c1)nc(-c1cnc(-c3ccccc3)[nH]1)n2CCc1cnc[nH]1.
What is the InChIKey of 3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is ZWQXFQIEXKTQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N8O2/c30-29(31,32)42-22-8-4-5-18(11-22)13-36-28(41)20-12-23-26(35-14-20)40(10-9-21-15-33-17-37-21)27(39-23)24-16-34-25(38-24)19-6-2-1-3-7-19/h1-8,11-12,14-17H,9-10,13H2,(H,33,37)(H,34,38)(H,36,41).
What are the key properties of 3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide?
3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 572.55 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 44533868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).