acetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol

C40H61ClF2N6O3 — CID 171560393

IUPACacetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol
SMILESC#C.CC.CC.CC1CCN(/C(=N\CC(F)(F)CCCCCC(=O)N2CCC(Nc3cc(Cl)ccc3N)CC2)c2oc3ccccc3c2N)C1.CO
InChIInChI=1S/C33H43ClF2N6O2.2C2H6.C2H2.CH4O/c1-22-12-16-42(20-22)32(31-30(38)25-7-4-5-8-28(25)44-31)39-21-33(35,36)15-6-2-3-9-29(43)41-17-13-24(14-18-41)40-27-19-23(34)10-11-26(27)37;4*1-2/h4-5,7-8,10-11,19,22,24,40H,2-3,6,9,12-18,20-21,37-38H2,1H3;2*1-2H3;1-2H;2H,1H3/b39-32-;;;;
InChIKeyWMNXMCDUTOEXIC-GOZIXNFGSA-N
MW747.42 g/mol
LogP8.94
Rot. Bonds11

About acetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol

acetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol (PubChem CID 171560393) has the molecular formula C40H61ClF2N6O3 and a molecular weight of 747.42 g/mol. Its IUPAC name is acetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol.

Molecular Properties

Compound Nameacetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol
PubChem CID171560393
Molecular FormulaC40H61ClF2N6O3
Molecular Weight747.42 g/mol
Exact Mass746.45
IUPAC Nameacetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol
SMILESC#C.CC.CC.CC1CCN(/C(=N\CC(F)(F)CCCCCC(=O)N2CCC(Nc3cc(Cl)ccc3N)CC2)c2oc3ccccc3c2N)C1.CO
InChIInChI=1S/C33H43ClF2N6O2.2C2H6.C2H2.CH4O/c1-22-12-16-42(20-22)32(31-30(38)25-7-4-5-8-28(25)44-31)39-21-33(35,36)15-6-2-3-9-29(43)41-17-13-24(14-18-41)40-27-19-23(34)10-11-26(27)37;4*1-2/h4-5,7-8,10-11,19,22,24,40H,2-3,6,9,12-18,20-21,37-38H2,1H3;2*1-2H3;1-2H;2H,1H3/b39-32-;;;;
InChIKeyWMNXMCDUTOEXIC-GOZIXNFGSA-N
XLogP8.94
TPSA133.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.42
LogP ≤ 58.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol with MolForge

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Related Compounds

N-(2-amino-5-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 79152139
2-N-(1-benzylpiperidin-4-yl)-4-chlorobenzene-1,2-diamine
CID 22922520
6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 174342401
3-fluoro-N-[2-(4-methylpiperidine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20926283
1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one
CID 109014417
(2-amino-5-chlorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16772124
7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one
CID 119829060
4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560247
2-methyl-N-[2-(4-methylpiperidine-1-carbonyl)-1-benzofuran-3-yl]propanamide
CID 20926300
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119623310
N-[1-(6-aminohexanoyl)piperidin-4-yl]-2-methylpropanamide
CID 60947434
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 888224

Frequently Asked Questions

What is the IUPAC name of acetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol?
The IUPAC name of acetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol (CID 171560393) is acetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol.
What is the SMILES notation for acetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol?
The canonical SMILES for acetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol is C#C.CC.CC.CC1CCN(/C(=N\CC(F)(F)CCCCCC(=O)N2CCC(Nc3cc(Cl)ccc3N)CC2)c2oc3ccccc3c2N)C1.CO.
What is the InChIKey of acetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol?
The InChIKey is WMNXMCDUTOEXIC-GOZIXNFGSA-N. The full InChI is InChI=1S/C33H43ClF2N6O2.2C2H6.C2H2.CH4O/c1-22-12-16-42(20-22)32(31-30(38)25-7-4-5-8-28(25)44-31)39-21-33(35,36)15-6-2-3-9-29(43)41-17-13-24(14-18-41)40-27-19-23(34)10-11-26(27)37;4*1-2/h4-5,7-8,10-11,19,22,24,40H,2-3,6,9,12-18,20-21,37-38H2,1H3;2*1-2H3;1-2H;2H,1H3/b39-32-;;;;.
What are the key properties of acetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol?
acetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol has a molecular weight of 747.42 g/mol, XLogP of 8.94, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;8-[[(3-amino-1-benzofuran-2-yl)-(3-methylpyrrolidin-1-yl)methylidene]amino]-1-[4-(2-amino-5-chloroanilino)piperidin-1-yl]-7,7-difluorooctan-1-one;ethane;methanol is sourced from PubChem (CID 171560393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).