tert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium

C20H27F2N6O2+ — CID 147324789

IUPACtert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium
SMILES[H]/N=C/C(=C[NH2+]C(C)(C)C)c1cc2ncn(C(F)F)c2c(OC(C)C2CNC(=O)C2)n1
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/h6-7,9-12,19,23,26H,5,8H2,1-4H3,(H,24,29)/p+1/b13-9?,23-7+
InChIKeyDAMUHRAFRNSRCA-MKFQMRLLSA-O
MW421.47 g/mol
LogP2.08
Rot. Bonds7

About tert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium

tert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium (PubChem CID 147324789) has the molecular formula C20H27F2N6O2+ and a molecular weight of 421.47 g/mol. Its IUPAC name is tert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium.

Molecular Properties

Compound Nametert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium
PubChem CID147324789
Molecular FormulaC20H27F2N6O2+
Molecular Weight421.47 g/mol
Exact Mass421.22
IUPAC Nametert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium
SMILES[H]/N=C/C(=C[NH2+]C(C)(C)C)c1cc2ncn(C(F)F)c2c(OC(C)C2CNC(=O)C2)n1
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/h6-7,9-12,19,23,26H,5,8H2,1-4H3,(H,24,29)/p+1/b13-9?,23-7+
InChIKeyDAMUHRAFRNSRCA-MKFQMRLLSA-O
XLogP2.08
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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 tert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium?
The IUPAC name of tert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium (CID 147324789) is tert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium.
What is the SMILES notation for tert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium?
The canonical SMILES for tert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium is [H]/N=C/C(=C[NH2+]C(C)(C)C)c1cc2ncn(C(F)F)c2c(OC(C)C2CNC(=O)C2)n1.
What is the InChIKey of tert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium?
The InChIKey is DAMUHRAFRNSRCA-MKFQMRLLSA-O. 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/h6-7,9-12,19,23,26H,5,8H2,1-4H3,(H,24,29)/p+1/b13-9?,23-7+.
What are the key properties of tert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium?
tert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium has a molecular weight of 421.47 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[3-(difluoromethyl)-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]azanium is sourced from PubChem (CID 147324789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).