N-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C21H28F2N4O4 — CID 122497685

IUPACN-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(OC4CC(F)(F)C4)n(C)c3n2)C1
InChIInChI=1S/C21H28F2N4O4/c1-12(24-13(2)28)10-29-15-6-14(7-15)11-30-18-5-4-17-19(26-18)27(3)20(25-17)31-16-8-21(22,23)9-16/h4-5,12,14-16H,6-11H2,1-3H3,(H,24,28)/t12-,14?,15?/m0/s1
InChIKeyCJEPUVXRMPTXEV-GRTSSRMGSA-N
MW438.48 g/mol
LogP2.84
Rot. Bonds9

About N-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497685) has the molecular formula C21H28F2N4O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497685
Molecular FormulaC21H28F2N4O4
Molecular Weight438.48 g/mol
Exact Mass438.21
IUPAC NameN-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(OC4CC(F)(F)C4)n(C)c3n2)C1
InChIInChI=1S/C21H28F2N4O4/c1-12(24-13(2)28)10-29-15-6-14(7-15)11-30-18-5-4-17-19(26-18)27(3)20(25-17)31-16-8-21(22,23)9-16/h4-5,12,14-16H,6-11H2,1-3H3,(H,24,28)/t12-,14?,15?/m0/s1
InChIKeyCJEPUVXRMPTXEV-GRTSSRMGSA-N
XLogP2.84
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497685) is N-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(OC4CC(F)(F)C4)n(C)c3n2)C1.
What is the InChIKey of N-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is CJEPUVXRMPTXEV-GRTSSRMGSA-N. The full InChI is InChI=1S/C21H28F2N4O4/c1-12(24-13(2)28)10-29-15-6-14(7-15)11-30-18-5-4-17-19(26-18)27(3)20(25-17)31-16-8-21(22,23)9-16/h4-5,12,14-16H,6-11H2,1-3H3,(H,24,28)/t12-,14?,15?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 438.48 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[2-(3,3-difluorocyclobutyl)oxy-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).