[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C28H33F4N7O5 — CID 146348317

IUPAC[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCc1ccc(NC(=O)C(CCC=CC(=O)N(C)C)OC(=O)N(C)C)c(=O)n1Cc1nc2c(F)cnc(CCC(F)(F)F)c2[nH]1
InChIInChI=1S/C28H33F4N7O5/c1-16-10-11-19(34-25(41)20(44-27(43)38(4)5)8-6-7-9-22(40)37(2)3)26(42)39(16)15-21-35-23-17(29)14-33-18(24(23)36-21)12-13-28(30,31)32/h7,9-11,14,20H,6,8,12-13,15H2,1-5H3,(H,34,41)(H,35,36)
InChIKeyKDZMYXKORDHTDZ-UHFFFAOYSA-N
MW623.61 g/mol
LogP3.54
Rot. Bonds11

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

[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146348317) has the molecular formula C28H33F4N7O5 and a molecular weight of 623.61 g/mol. Its IUPAC name is [7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146348317
Molecular FormulaC28H33F4N7O5
Molecular Weight623.61 g/mol
Exact Mass623.25
IUPAC Name[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCc1ccc(NC(=O)C(CCC=CC(=O)N(C)C)OC(=O)N(C)C)c(=O)n1Cc1nc2c(F)cnc(CCC(F)(F)F)c2[nH]1
InChIInChI=1S/C28H33F4N7O5/c1-16-10-11-19(34-25(41)20(44-27(43)38(4)5)8-6-7-9-22(40)37(2)3)26(42)39(16)15-21-35-23-17(29)14-33-18(24(23)36-21)12-13-28(30,31)32/h7,9-11,14,20H,6,8,12-13,15H2,1-5H3,(H,34,41)(H,35,36)
InChIKeyKDZMYXKORDHTDZ-UHFFFAOYSA-N
XLogP3.54
TPSA142.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.61
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-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 [7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146348317) is [7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is Cc1ccc(NC(=O)C(CCC=CC(=O)N(C)C)OC(=O)N(C)C)c(=O)n1Cc1nc2c(F)cnc(CCC(F)(F)F)c2[nH]1.
What is the InChIKey of [7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is KDZMYXKORDHTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N7O5/c1-16-10-11-19(34-25(41)20(44-27(43)38(4)5)8-6-7-9-22(40)37(2)3)26(42)39(16)15-21-35-23-17(29)14-33-18(24(23)36-21)12-13-28(30,31)32/h7,9-11,14,20H,6,8,12-13,15H2,1-5H3,(H,34,41)(H,35,36).
What are the key properties of [7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
[7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 623.61 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-1-[[1-[[7-fluoro-4-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-methyl-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146348317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).