N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide

C22H27F3N4O — CID 90447804

IUPACN-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide
SMILESCC1(C)[C@H]2CC[C@@H](CC(=O)Nc3nc4ccc(C(F)(F)F)nc4n3C3CCC3)[C@@H]1C2
InChIInChI=1S/C22H27F3N4O/c1-21(2)13-7-6-12(15(21)11-13)10-18(30)28-20-26-16-8-9-17(22(23,24)25)27-19(16)29(20)14-4-3-5-14/h8-9,12-15H,3-7,10-11H2,1-2H3,(H,26,28,30)/t12-,13-,15-/m0/s1
InChIKeyKAYXRHLDPMBODR-YDHLFZDLSA-N
MW420.48 g/mol
LogP5.58
Rot. Bonds4

About N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide

N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide (PubChem CID 90447804) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide.

Molecular Properties

Compound NameN-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide
PubChem CID90447804
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC NameN-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide
SMILESCC1(C)[C@H]2CC[C@@H](CC(=O)Nc3nc4ccc(C(F)(F)F)nc4n3C3CCC3)[C@@H]1C2
InChIInChI=1S/C22H27F3N4O/c1-21(2)13-7-6-12(15(21)11-13)10-18(30)28-20-26-16-8-9-17(22(23,24)25)27-19(16)29(20)14-4-3-5-14/h8-9,12-15H,3-7,10-11H2,1-2H3,(H,26,28,30)/t12-,13-,15-/m0/s1
InChIKeyKAYXRHLDPMBODR-YDHLFZDLSA-N
XLogP5.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide?
The IUPAC name of N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide (CID 90447804) is N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide.
What is the SMILES notation for N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide?
The canonical SMILES for N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide is CC1(C)[C@H]2CC[C@@H](CC(=O)Nc3nc4ccc(C(F)(F)F)nc4n3C3CCC3)[C@@H]1C2.
What is the InChIKey of N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide?
The InChIKey is KAYXRHLDPMBODR-YDHLFZDLSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-21(2)13-7-6-12(15(21)11-13)10-18(30)28-20-26-16-8-9-17(22(23,24)25)27-19(16)29(20)14-4-3-5-14/h8-9,12-15H,3-7,10-11H2,1-2H3,(H,26,28,30)/t12-,13-,15-/m0/s1.
What are the key properties of N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide?
N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide has a molecular weight of 420.48 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetamide is sourced from PubChem (CID 90447804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).