N-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide

C20H29FN4O4 — CID 122498105

IUPACN-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCCOc1cc2c(nc(OC3CCC(OC[C@H](C)NC(C)=O)CC3)n2C)c(F)n1
InChIInChI=1S/C20H29FN4O4/c1-5-27-17-10-16-18(19(21)23-17)24-20(25(16)4)29-15-8-6-14(7-9-15)28-11-12(2)22-13(3)26/h10,12,14-15H,5-9,11H2,1-4H3,(H,22,26)/t12-,14?,15?/m0/s1
InChIKeyAFEVBDKHDBHIIX-GRTSSRMGSA-N
MW408.47 g/mol
LogP2.74
Rot. Bonds8

About N-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122498105) has the molecular formula C20H29FN4O4 and a molecular weight of 408.47 g/mol. Its IUPAC name is N-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122498105
Molecular FormulaC20H29FN4O4
Molecular Weight408.47 g/mol
Exact Mass408.22
IUPAC NameN-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCCOc1cc2c(nc(OC3CCC(OC[C@H](C)NC(C)=O)CC3)n2C)c(F)n1
InChIInChI=1S/C20H29FN4O4/c1-5-27-17-10-16-18(19(21)23-17)24-20(25(16)4)29-15-8-6-14(7-9-15)28-11-12(2)22-13(3)26/h10,12,14-15H,5-9,11H2,1-4H3,(H,22,26)/t12-,14?,15?/m0/s1
InChIKeyAFEVBDKHDBHIIX-GRTSSRMGSA-N
XLogP2.74
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122498105) is N-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide is CCOc1cc2c(nc(OC3CCC(OC[C@H](C)NC(C)=O)CC3)n2C)c(F)n1.
What is the InChIKey of N-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is AFEVBDKHDBHIIX-GRTSSRMGSA-N. The full InChI is InChI=1S/C20H29FN4O4/c1-5-27-17-10-16-18(19(21)23-17)24-20(25(16)4)29-15-8-6-14(7-9-15)28-11-12(2)22-13(3)26/h10,12,14-15H,5-9,11H2,1-4H3,(H,22,26)/t12-,14?,15?/m0/s1.
What are the key properties of N-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 408.47 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122498105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).