N-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

C29H33F3N6O4 — CID 145281203

IUPACN-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCCC[C@@H](Cn2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C29H33F3N6O4/c1-36(2)12-5-7-24(39)37-13-4-3-6-19(17-37)18-38-25-21(8-9-22-26(25)42-15-14-41-22)34-28(38)35-27(40)20-10-11-33-23(16-20)29(30,31)32/h5,7-11,16,19H,3-4,6,12-15,17-18H2,1-2H3,(H,34,35,40)/b7-5+/t19-/m1/s1
InChIKeySUWDCJYYIIULLQ-WSSFADSRSA-N
MW586.62 g/mol
LogP4.22
Rot. Bonds7

About N-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 145281203) has the molecular formula C29H33F3N6O4 and a molecular weight of 586.62 g/mol. Its IUPAC name is N-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID145281203
Molecular FormulaC29H33F3N6O4
Molecular Weight586.62 g/mol
Exact Mass586.25
IUPAC NameN-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCCC[C@@H](Cn2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C29H33F3N6O4/c1-36(2)12-5-7-24(39)37-13-4-3-6-19(17-37)18-38-25-21(8-9-22-26(25)42-15-14-41-22)34-28(38)35-27(40)20-10-11-33-23(16-20)29(30,31)32/h5,7-11,16,19H,3-4,6,12-15,17-18H2,1-2H3,(H,34,35,40)/b7-5+/t19-/m1/s1
InChIKeySUWDCJYYIIULLQ-WSSFADSRSA-N
XLogP4.22
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Related Compounds

US11691963, Example I-58-a
CID 157041644
US11691963, Example I-52
CID 157042027
US11691963, Example I-58-b
CID 166833562
(S)-2-cyclopropyl-2-((1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)acetamide
CID 126701232
N-[[(4S)-8-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]pyridine-3-carboxamide
CID 75410876
N-[[(4S)-8-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]pyridine-4-carboxamide
CID 75410872
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-3-{3-methyl-3H-imidazo[4,5-B]pyridin-2-YL}benzamide
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4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 21037113
N-(2-methoxyethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 21037331
4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)pyridin-4-yl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22040613
N,N-dimethyl-4-[1-methyl-2-[2-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040616
N-(2-hydroxyethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040727

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 145281203) is N-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is CN(C)C/C=C/C(=O)N1CCCC[C@@H](Cn2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc4c(c32)OCCO4)C1.
What is the InChIKey of N-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is SUWDCJYYIIULLQ-WSSFADSRSA-N. The full InChI is InChI=1S/C29H33F3N6O4/c1-36(2)12-5-7-24(39)37-13-4-3-6-19(17-37)18-38-25-21(8-9-22-26(25)42-15-14-41-22)34-28(38)35-27(40)20-10-11-33-23(16-20)29(30,31)32/h5,7-11,16,19H,3-4,6,12-15,17-18H2,1-2H3,(H,34,35,40)/b7-5+/t19-/m1/s1.
What are the key properties of N-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 586.62 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 145281203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).