[(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C28H35ClFN7O5 — CID 146347558

IUPAC[(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCC(C)Cc1c(F)cnc2nc(Cn3c(Cl)ccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c3=O)[nH]c12
InChIInChI=1S/C28H35ClFN7O5/c1-16(2)13-17-18(30)14-31-25-24(17)33-22(34-25)15-37-21(29)12-11-19(27(37)40)32-26(39)20(42-28(41)36(5)6)9-7-8-10-23(38)35(3)4/h8,10-12,14,16,20H,7,9,13,15H2,1-6H3,(H,32,39)(H,31,33,34)/b10-8+/t20-/m0/s1
InChIKeyHTDQWEQNIUGSQM-MFUYTVRRSA-N
MW604.08 g/mol
LogP3.59
Rot. Bonds11

About [(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347558) has the molecular formula C28H35ClFN7O5 and a molecular weight of 604.08 g/mol. Its IUPAC name is [(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146347558
Molecular FormulaC28H35ClFN7O5
Molecular Weight604.08 g/mol
Exact Mass603.24
IUPAC Name[(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCC(C)Cc1c(F)cnc2nc(Cn3c(Cl)ccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c3=O)[nH]c12
InChIInChI=1S/C28H35ClFN7O5/c1-16(2)13-17-18(30)14-31-25-24(17)33-22(34-25)15-37-21(29)12-11-19(27(37)40)32-26(39)20(42-28(41)36(5)6)9-7-8-10-23(38)35(3)4/h8,10-12,14,16,20H,7,9,13,15H2,1-6H3,(H,32,39)(H,31,33,34)/b10-8+/t20-/m0/s1
InChIKeyHTDQWEQNIUGSQM-MFUYTVRRSA-N
XLogP3.59
TPSA142.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.08
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347558) is [(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CC(C)Cc1c(F)cnc2nc(Cn3c(Cl)ccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c3=O)[nH]c12.
What is the InChIKey of [(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is HTDQWEQNIUGSQM-MFUYTVRRSA-N. The full InChI is InChI=1S/C28H35ClFN7O5/c1-16(2)13-17-18(30)14-31-25-24(17)33-22(34-25)15-37-21(29)12-11-19(27(37)40)32-26(39)20(42-28(41)36(5)6)9-7-8-10-23(38)35(3)4/h8,10-12,14,16,20H,7,9,13,15H2,1-6H3,(H,32,39)(H,31,33,34)/b10-8+/t20-/m0/s1.
What are the key properties of [(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
[(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 604.08 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146347558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).