ethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate

C29H34FN7O3 — CID 70995480

IUPACethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN(C)CCN(CC)C(=O)CC)nc3)cc2[nH]1
InChIInChI=1S/C29H34FN7O3/c1-5-25(38)37(6-2)14-13-36(4)18-21-11-10-19(17-32-21)20-15-22(26-23(30)9-8-12-31-26)27-24(16-20)33-28(34-27)35-29(39)40-7-3/h8-12,15-17H,5-7,13-14,18H2,1-4H3,(H2,33,34,35,39)
InChIKeyZCKYYUJUIBRUSS-UHFFFAOYSA-N
MW547.64 g/mol
LogP5.08
Rot. Bonds11

About ethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate

ethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 70995480) has the molecular formula C29H34FN7O3 and a molecular weight of 547.64 g/mol. Its IUPAC name is ethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate
PubChem CID70995480
Molecular FormulaC29H34FN7O3
Molecular Weight547.64 g/mol
Exact Mass547.27
IUPAC Nameethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN(C)CCN(CC)C(=O)CC)nc3)cc2[nH]1
InChIInChI=1S/C29H34FN7O3/c1-5-25(38)37(6-2)14-13-36(4)18-21-11-10-19(17-32-21)20-15-22(26-23(30)9-8-12-31-26)27-24(16-20)33-28(34-27)35-29(39)40-7-3/h8-12,15-17H,5-7,13-14,18H2,1-4H3,(H2,33,34,35,39)
InChIKeyZCKYYUJUIBRUSS-UHFFFAOYSA-N
XLogP5.08
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate (CID 70995480) is ethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN(C)CCN(CC)C(=O)CC)nc3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is ZCKYYUJUIBRUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O3/c1-5-25(38)37(6-2)14-13-36(4)18-21-11-10-19(17-32-21)20-15-22(26-23(30)9-8-12-31-26)27-24(16-20)33-28(34-27)35-29(39)40-7-3/h8-12,15-17H,5-7,13-14,18H2,1-4H3,(H2,33,34,35,39).
What are the key properties of ethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate?
ethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 547.64 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 70995480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).