2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide

C40H33F3N6O3S — CID 121425655

IUPAC2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cc(-c4nc5c(C(F)(F)F)cccc5[nH]4)sc3-c3ccccc32)cc1)c1cccnc1N1CC2(CCOCC2)C1
InChIInChI=1S/C40H33F3N6O3S/c41-40(42,43)29-7-3-8-30-33(29)47-35(46-30)32-21-25-14-18-49(31-9-2-1-5-27(31)34(25)53-32)38(51)24-10-12-26(13-11-24)45-37(50)28-6-4-17-44-36(28)48-22-39(23-48)15-19-52-20-16-39/h1-13,17,21H,14-16,18-20,22-23H2,(H,45,50)(H,46,47)
InChIKeyVCFLTFDVULICKB-UHFFFAOYSA-N
MW734.80 g/mol
LogP8.44
Rot. Bonds5

About 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide

2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide (PubChem CID 121425655) has the molecular formula C40H33F3N6O3S and a molecular weight of 734.80 g/mol. Its IUPAC name is 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide
PubChem CID121425655
Molecular FormulaC40H33F3N6O3S
Molecular Weight734.80 g/mol
Exact Mass734.23
IUPAC Name2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cc(-c4nc5c(C(F)(F)F)cccc5[nH]4)sc3-c3ccccc32)cc1)c1cccnc1N1CC2(CCOCC2)C1
InChIInChI=1S/C40H33F3N6O3S/c41-40(42,43)29-7-3-8-30-33(29)47-35(46-30)32-21-25-14-18-49(31-9-2-1-5-27(31)34(25)53-32)38(51)24-10-12-26(13-11-24)45-37(50)28-6-4-17-44-36(28)48-22-39(23-48)15-19-52-20-16-39/h1-13,17,21H,14-16,18-20,22-23H2,(H,45,50)(H,46,47)
InChIKeyVCFLTFDVULICKB-UHFFFAOYSA-N
XLogP8.44
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.80
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide (CID 121425655) is 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(C(=O)N2CCc3cc(-c4nc5c(C(F)(F)F)cccc5[nH]4)sc3-c3ccccc32)cc1)c1cccnc1N1CC2(CCOCC2)C1.
What is the InChIKey of 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide?
The InChIKey is VCFLTFDVULICKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F3N6O3S/c41-40(42,43)29-7-3-8-30-33(29)47-35(46-30)32-21-25-14-18-49(31-9-2-1-5-27(31)34(25)53-32)38(51)24-10-12-26(13-11-24)45-37(50)28-6-4-17-44-36(28)48-22-39(23-48)15-19-52-20-16-39/h1-13,17,21H,14-16,18-20,22-23H2,(H,45,50)(H,46,47).
What are the key properties of 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide?
2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide has a molecular weight of 734.80 g/mol, XLogP of 8.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 121425655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).