3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride

C86H93Cl4F7N16O13 — CID 159917796

IUPAC3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride
SMILESC.C.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)N=[N+]=[N-])cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.Cl.FC1(F)CCCNC1.O=C=O
InChIInChI=1S/C30H31ClF3N5O4.C25H22ClFN6O4.C23H22ClFN4O3.C5H9F2N.CO2.2CH4.ClH/c1-18(40)23-14-38(25-9-6-20(12-22(23)25)36-29(43)37-11-3-10-30(33,34)17-37)16-27(42)39(21-7-8-21)15-26(41)35-13-19-4-2-5-24(31)28(19)32;1-14(34)19-11-32(21-8-5-15(9-18(19)21)25(37)30-31-28)13-23(36)33(17-6-7-17)12-22(35)29-10-16-3-2-4-20(26)24(16)27;1-14(30)23-17-6-2-3-8-19(17)29(27-23)13-21(32)28(16-9-10-16)12-20(31)26-11-15-5-4-7-18(24)22(15)25;6-5(7)2-1-3-8-4-5;2-1-3;;;/h2,4-6,9,12,14,21H,3,7-8,10-11,13,15-17H2,1H3,(H,35,41)(H,36,43);2-5,8-9,11,17H,6-7,10,12-13H2,1H3,(H,29,35);2-8,16H,9-13H2,1H3,(H,26,31);8H,1-4H2;;2*1H4;1H
InChIKeyXLKQGTQNBZJASP-UHFFFAOYSA-N
MW1833.59 g/mol
LogP15.06
Rot. Bonds26

About 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride

3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride (PubChem CID 159917796) has the molecular formula C86H93Cl4F7N16O13 and a molecular weight of 1833.59 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride.

Molecular Properties

Compound Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride
PubChem CID159917796
Molecular FormulaC86H93Cl4F7N16O13
Molecular Weight1833.59 g/mol
Exact Mass1830.58
IUPAC Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride
SMILESC.C.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)N=[N+]=[N-])cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.Cl.FC1(F)CCCNC1.O=C=O
InChIInChI=1S/C30H31ClF3N5O4.C25H22ClFN6O4.C23H22ClFN4O3.C5H9F2N.CO2.2CH4.ClH/c1-18(40)23-14-38(25-9-6-20(12-22(23)25)36-29(43)37-11-3-10-30(33,34)17-37)16-27(42)39(21-7-8-21)15-26(41)35-13-19-4-2-5-24(31)28(19)32;1-14(34)19-11-32(21-8-5-15(9-18(19)21)25(37)30-31-28)13-23(36)33(17-6-7-17)12-22(35)29-10-16-3-2-4-20(26)24(16)27;1-14(30)23-17-6-2-3-8-19(17)29(27-23)13-21(32)28(16-9-10-16)12-20(31)26-11-15-5-4-7-18(24)22(15)25;6-5(7)2-1-3-8-4-5;2-1-3;;;/h2,4-6,9,12,14,21H,3,7-8,10-11,13,15-17H2,1H3,(H,35,41)(H,36,43);2-5,8-9,11,17H,6-7,10,12-13H2,1H3,(H,29,35);2-8,16H,9-13H2,1H3,(H,26,31);8H,1-4H2;;2*1H4;1H
InChIKeyXLKQGTQNBZJASP-UHFFFAOYSA-N
XLogP15.06
TPSA371.46 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms126
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001833.59
LogP ≤ 515.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride?
The IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride (CID 159917796) is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride.
What is the SMILES notation for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride?
The canonical SMILES for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride is C.C.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)N=[N+]=[N-])cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.Cl.FC1(F)CCCNC1.O=C=O.
What is the InChIKey of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride?
The InChIKey is XLKQGTQNBZJASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5O4.C25H22ClFN6O4.C23H22ClFN4O3.C5H9F2N.CO2.2CH4.ClH/c1-18(40)23-14-38(25-9-6-20(12-22(23)25)36-29(43)37-11-3-10-30(33,34)17-37)16-27(42)39(21-7-8-21)15-26(41)35-13-19-4-2-5-24(31)28(19)32;1-14(34)19-11-32(21-8-5-15(9-18(19)21)25(37)30-31-28)13-23(36)33(17-6-7-17)12-22(35)29-10-16-3-2-4-20(26)24(16)27;1-14(30)23-17-6-2-3-8-19(17)29(27-23)13-21(32)28(16-9-10-16)12-20(31)26-11-15-5-4-7-18(24)22(15)25;6-5(7)2-1-3-8-4-5;2-1-3;;;/h2,4-6,9,12,14,21H,3,7-8,10-11,13,15-17H2,1H3,(H,35,41)(H,36,43);2-5,8-9,11,17H,6-7,10,12-13H2,1H3,(H,29,35);2-8,16H,9-13H2,1H3,(H,26,31);8H,1-4H2;;2*1H4;1H.
What are the key properties of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride?
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride has a molecular weight of 1833.59 g/mol, XLogP of 15.06, 26 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride is sourced from PubChem (CID 159917796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).