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

C27H33ClFN7O5 — CID 146347621

IUPACmethyl N-[(E,2S)-1-[[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1ccc(Cl)n(Cc2nc3c(F)cnc(CC(C)C)c3[nH]2)c1=O
InChIInChI=1S/C27H33ClFN7O5/c1-15(2)12-19-24-23(16(29)13-30-19)33-21(34-24)14-36-20(28)11-10-18(26(36)39)31-25(38)17(32-27(40)41-5)8-6-7-9-22(37)35(3)4/h7,9-11,13,15,17H,6,8,12,14H2,1-5H3,(H,31,38)(H,32,40)(H,33,34)/b9-7+/t17-/m0/s1
InChIKeyYDQGFLDEZROTKJ-LKUPDRCFSA-N
MW590.06 g/mol
LogP3.25
Rot. Bonds11

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

methyl N-[(E,2S)-1-[[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146347621) has the molecular formula C27H33ClFN7O5 and a molecular weight of 590.06 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-1-[[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146347621
Molecular FormulaC27H33ClFN7O5
Molecular Weight590.06 g/mol
Exact Mass589.22
IUPAC Namemethyl N-[(E,2S)-1-[[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1ccc(Cl)n(Cc2nc3c(F)cnc(CC(C)C)c3[nH]2)c1=O
InChIInChI=1S/C27H33ClFN7O5/c1-15(2)12-19-24-23(16(29)13-30-19)33-21(34-24)14-36-20(28)11-10-18(26(36)39)31-25(38)17(32-27(40)41-5)8-6-7-9-22(37)35(3)4/h7,9-11,13,15,17H,6,8,12,14H2,1-5H3,(H,31,38)(H,32,40)(H,33,34)/b9-7+/t17-/m0/s1
InChIKeyYDQGFLDEZROTKJ-LKUPDRCFSA-N
XLogP3.25
TPSA151.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.06
LogP ≤ 53.25
H-Bond Donors ≤ 53
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 methyl N-[(E,2S)-1-[[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-1-[[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-1-[[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 146347621) is methyl N-[(E,2S)-1-[[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-1-[[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-1-[[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1ccc(Cl)n(Cc2nc3c(F)cnc(CC(C)C)c3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-1-[[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is YDQGFLDEZROTKJ-LKUPDRCFSA-N. The full InChI is InChI=1S/C27H33ClFN7O5/c1-15(2)12-19-24-23(16(29)13-30-19)33-21(34-24)14-36-20(28)11-10-18(26(36)39)31-25(38)17(32-27(40)41-5)8-6-7-9-22(37)35(3)4/h7,9-11,13,15,17H,6,8,12,14H2,1-5H3,(H,31,38)(H,32,40)(H,33,34)/b9-7+/t17-/m0/s1.
What are the key properties of methyl N-[(E,2S)-1-[[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-1-[[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 590.06 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-1-[[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146347621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).