4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

C20H26F2N6O2 — CID 147324790

IUPAC4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1nc(C(=CN)/C=N/C(C)(C)C)cc2ncn(C(F)F)c12)C1CNC(=O)C1
InChIInChI=1S/C20H26F2N6O2/c1-11(12-5-16(29)24-8-12)30-18-17-15(25-10-28(17)19(21)22)6-14(27-18)13(7-23)9-26-20(2,3)4/h6-7,9-12,19H,5,8,23H2,1-4H3,(H,24,29)/b13-7?,26-9+
InChIKeyPKEZVKZZYDISJR-DGMMSGCWSA-N
MW420.46 g/mol
LogP2.90
Rot. Bonds6

About 4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 147324790) has the molecular formula C20H26F2N6O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID147324790
Molecular FormulaC20H26F2N6O2
Molecular Weight420.46 g/mol
Exact Mass420.21
IUPAC Name4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1nc(C(=CN)/C=N/C(C)(C)C)cc2ncn(C(F)F)c12)C1CNC(=O)C1
InChIInChI=1S/C20H26F2N6O2/c1-11(12-5-16(29)24-8-12)30-18-17-15(25-10-28(17)19(21)22)6-14(27-18)13(7-23)9-26-20(2,3)4/h6-7,9-12,19H,5,8,23H2,1-4H3,(H,24,29)/b13-7?,26-9+
InChIKeyPKEZVKZZYDISJR-DGMMSGCWSA-N
XLogP2.90
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one with MolForge

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Related Compounds

[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 155521814
6-({(3S)-1-[(3,3-difluorocyclobutyl)carbonyl]pyr-rolidin-3-yl}oxy)-9-ethyl-8-(5-fluoro-6-methoxypyridin-3-yl)-9H-purine
CID 90166693
6-({(3S)-1-[(3,3-difluorocyclobutyl)carbonyl]pyr-rolidin-3-yl}oxy)-9-ethyl-8-(6-methoxypyridin-3-yl)-9H-purine
CID 90166699
5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-9H-purine
CID 118565165
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-8-[6-(difluoromethoxy)pyridin-3-yl]-9-ethyl-9H-purine
CID 90166649
(S)-1-(3-((8-(6-methoxy-5-(trifluoromethyl)pyridin-3-yl)-9-methyl-9H-purin-6-yl)oxy)pyrrolidin-1-yl)propan-1-one
CID 90166677
US10166214, Example 152
CID 117711454
US9914735, Example 83
CID 118386412
US10150728, Example I-634
CID 122497730
US10150728, Example I-625
CID 122497765
US10150728, Example I-694
CID 122497799
US10150728, Example I-624
CID 122497806

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (CID 147324790) is 4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is CC(Oc1nc(C(=CN)/C=N/C(C)(C)C)cc2ncn(C(F)F)c12)C1CNC(=O)C1.
What is the InChIKey of 4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is PKEZVKZZYDISJR-DGMMSGCWSA-N. The full InChI is InChI=1S/C20H26F2N6O2/c1-11(12-5-16(29)24-8-12)30-18-17-15(25-10-28(17)19(21)22)6-14(27-18)13(7-23)9-26-20(2,3)4/h6-7,9-12,19H,5,8,23H2,1-4H3,(H,24,29)/b13-7?,26-9+.
What are the key properties of 4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 420.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 147324790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).