5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide

C23H21F8N5O2 — CID 87422446

IUPAC5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
SMILESO=C(NC1CCC(C(F)(F)F)CC1)c1cc2[nH]c(Nc3ccccc3C(F)(F)F)nc2nc1OCC(F)F
InChIInChI=1S/C23H21F8N5O2/c24-17(25)10-38-20-13(19(37)32-12-7-5-11(6-8-12)22(26,27)28)9-16-18(35-20)36-21(34-16)33-15-4-2-1-3-14(15)23(29,30)31/h1-4,9,11-12,17H,5-8,10H2,(H,32,37)(H2,33,34,35,36)
InChIKeyKLFWNJBSDNRJAA-UHFFFAOYSA-N
MW551.44 g/mol
LogP6.22
Rot. Bonds7

About 5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide

5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 87422446) has the molecular formula C23H21F8N5O2 and a molecular weight of 551.44 g/mol. Its IUPAC name is 5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID87422446
Molecular FormulaC23H21F8N5O2
Molecular Weight551.44 g/mol
Exact Mass551.16
IUPAC Name5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
SMILESO=C(NC1CCC(C(F)(F)F)CC1)c1cc2[nH]c(Nc3ccccc3C(F)(F)F)nc2nc1OCC(F)F
InChIInChI=1S/C23H21F8N5O2/c24-17(25)10-38-20-13(19(37)32-12-7-5-11(6-8-12)22(26,27)28)9-16-18(35-20)36-21(34-16)33-15-4-2-1-3-14(15)23(29,30)31/h1-4,9,11-12,17H,5-8,10H2,(H,32,37)(H2,33,34,35,36)
InChIKeyKLFWNJBSDNRJAA-UHFFFAOYSA-N
XLogP6.22
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.44
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide (CID 87422446) is 5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide is O=C(NC1CCC(C(F)(F)F)CC1)c1cc2[nH]c(Nc3ccccc3C(F)(F)F)nc2nc1OCC(F)F.
What is the InChIKey of 5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is KLFWNJBSDNRJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F8N5O2/c24-17(25)10-38-20-13(19(37)32-12-7-5-11(6-8-12)22(26,27)28)9-16-18(35-20)36-21(34-16)33-15-4-2-1-3-14(15)23(29,30)31/h1-4,9,11-12,17H,5-8,10H2,(H,32,37)(H2,33,34,35,36).
What are the key properties of 5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide?
5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 551.44 g/mol, XLogP of 6.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethoxy)-2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 87422446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).