2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide

C30H37F3N4O2 — CID 70862767

IUPAC2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide
SMILESCC(C)(C)CCNC(=O)Cc1cn2c(C(=O)NCC3(c4ccc(C(F)(F)F)cc4)CCCCC3)cccc2n1
InChIInChI=1S/C30H37F3N4O2/c1-28(2,3)16-17-34-26(38)18-23-19-37-24(8-7-9-25(37)36-23)27(39)35-20-29(14-5-4-6-15-29)21-10-12-22(13-11-21)30(31,32)33/h7-13,19H,4-6,14-18,20H2,1-3H3,(H,34,38)(H,35,39)
InChIKeyLKLOVUGQKADURC-UHFFFAOYSA-N
MW542.65 g/mol
LogP6.08
Rot. Bonds8

About 2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide

2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide (PubChem CID 70862767) has the molecular formula C30H37F3N4O2 and a molecular weight of 542.65 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide
PubChem CID70862767
Molecular FormulaC30H37F3N4O2
Molecular Weight542.65 g/mol
Exact Mass542.29
IUPAC Name2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide
SMILESCC(C)(C)CCNC(=O)Cc1cn2c(C(=O)NCC3(c4ccc(C(F)(F)F)cc4)CCCCC3)cccc2n1
InChIInChI=1S/C30H37F3N4O2/c1-28(2,3)16-17-34-26(38)18-23-19-37-24(8-7-9-25(37)36-23)27(39)35-20-29(14-5-4-6-15-29)21-10-12-22(13-11-21)30(31,32)33/h7-13,19H,4-6,14-18,20H2,1-3H3,(H,34,38)(H,35,39)
InChIKeyLKLOVUGQKADURC-UHFFFAOYSA-N
XLogP6.08
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide?
The IUPAC name of 2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide (CID 70862767) is 2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide.
What is the SMILES notation for 2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide?
The canonical SMILES for 2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide is CC(C)(C)CCNC(=O)Cc1cn2c(C(=O)NCC3(c4ccc(C(F)(F)F)cc4)CCCCC3)cccc2n1.
What is the InChIKey of 2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide?
The InChIKey is LKLOVUGQKADURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O2/c1-28(2,3)16-17-34-26(38)18-23-19-37-24(8-7-9-25(37)36-23)27(39)35-20-29(14-5-4-6-15-29)21-10-12-22(13-11-21)30(31,32)33/h7-13,19H,4-6,14-18,20H2,1-3H3,(H,34,38)(H,35,39).
What are the key properties of 2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide?
2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide has a molecular weight of 542.65 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-N-[[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methyl]imidazo[1,2-a]pyridine-5-carboxamide is sourced from PubChem (CID 70862767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).