methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C27H30F4N6O5 — CID 146348448

IUPACmethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C27H30F4N6O5/c1-36(2)22(38)9-5-4-7-18(34-26(41)42-3)24(39)33-19-8-6-12-37(25(19)40)15-21-32-20-14-17(28)13-16(23(20)35-21)10-11-27(29,30)31/h5-6,8-9,12-14,18H,4,7,10-11,15H2,1-3H3,(H,32,35)(H,33,39)(H,34,41)/b9-5+/t18-/m0/s1
InChIKeyWQIVXRMDJPTYIW-YXOJNZSOSA-N
MW594.57 g/mol
LogP3.49
Rot. Bonds11

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

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146348448) has the molecular formula C27H30F4N6O5 and a molecular weight of 594.57 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146348448
Molecular FormulaC27H30F4N6O5
Molecular Weight594.57 g/mol
Exact Mass594.22
IUPAC Namemethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C27H30F4N6O5/c1-36(2)22(38)9-5-4-7-18(34-26(41)42-3)24(39)33-19-8-6-12-37(25(19)40)15-21-32-20-14-17(28)13-16(23(20)35-21)10-11-27(29,30)31/h5-6,8-9,12-14,18H,4,7,10-11,15H2,1-3H3,(H,32,35)(H,33,39)(H,34,41)/b9-5+/t18-/m0/s1
InChIKeyWQIVXRMDJPTYIW-YXOJNZSOSA-N
XLogP3.49
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.57
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-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)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146348448) is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is WQIVXRMDJPTYIW-YXOJNZSOSA-N. The full InChI is InChI=1S/C27H30F4N6O5/c1-36(2)22(38)9-5-4-7-18(34-26(41)42-3)24(39)33-19-8-6-12-37(25(19)40)15-21-32-20-14-17(28)13-16(23(20)35-21)10-11-27(29,30)31/h5-6,8-9,12-14,18H,4,7,10-11,15H2,1-3H3,(H,32,35)(H,33,39)(H,34,41)/b9-5+/t18-/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 594.57 g/mol, XLogP of 3.49, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146348448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).