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

C28H33ClFN7O5 — CID 146347666

IUPAC[(E,2S)-1-[[6-chloro-1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1ccc(Cl)n(Cc2nc3c(F)cnc(CC4CC4)c3[nH]2)c1=O
InChIInChI=1S/C28H33ClFN7O5/c1-35(2)23(38)8-6-5-7-20(42-28(41)36(3)4)26(39)32-18-11-12-21(29)37(27(18)40)15-22-33-24-17(30)14-31-19(25(24)34-22)13-16-9-10-16/h6,8,11-12,14,16,20H,5,7,9-10,13,15H2,1-4H3,(H,32,39)(H,33,34)/b8-6+/t20-/m0/s1
InChIKeyVHJUXHPNMOGYJZ-IEJURRBGSA-N
MW602.07 g/mol
LogP3.34
Rot. Bonds11

About [(E,2S)-1-[[6-chloro-1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]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-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347666) has the molecular formula C28H33ClFN7O5 and a molecular weight of 602.07 g/mol. Its IUPAC name is [(E,2S)-1-[[6-chloro-1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]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-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146347666
Molecular FormulaC28H33ClFN7O5
Molecular Weight602.07 g/mol
Exact Mass601.22
IUPAC Name[(E,2S)-1-[[6-chloro-1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1ccc(Cl)n(Cc2nc3c(F)cnc(CC4CC4)c3[nH]2)c1=O
InChIInChI=1S/C28H33ClFN7O5/c1-35(2)23(38)8-6-5-7-20(42-28(41)36(3)4)26(39)32-18-11-12-21(29)37(27(18)40)15-22-33-24-17(30)14-31-19(25(24)34-22)13-16-9-10-16/h6,8,11-12,14,16,20H,5,7,9-10,13,15H2,1-4H3,(H,32,39)(H,33,34)/b8-6+/t20-/m0/s1
InChIKeyVHJUXHPNMOGYJZ-IEJURRBGSA-N
XLogP3.34
TPSA142.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.07
LogP ≤ 53.34
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-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]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-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]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-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347666) is [(E,2S)-1-[[6-chloro-1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]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-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]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-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1ccc(Cl)n(Cc2nc3c(F)cnc(CC4CC4)c3[nH]2)c1=O.
What is the InChIKey of [(E,2S)-1-[[6-chloro-1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is VHJUXHPNMOGYJZ-IEJURRBGSA-N. The full InChI is InChI=1S/C28H33ClFN7O5/c1-35(2)23(38)8-6-5-7-20(42-28(41)36(3)4)26(39)32-18-11-12-21(29)37(27(18)40)15-22-33-24-17(30)14-31-19(25(24)34-22)13-16-9-10-16/h6,8,11-12,14,16,20H,5,7,9-10,13,15H2,1-4H3,(H,32,39)(H,33,34)/b8-6+/t20-/m0/s1.
What are the key properties of [(E,2S)-1-[[6-chloro-1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]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-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]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 602.07 g/mol, XLogP of 3.34, 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-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]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 146347666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).