2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane

C61H66Cl2F6N8O9 — CID 161112849

IUPAC2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane
SMILESC.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)N3CCCC(F)(F)C3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.FC1(F)CCCNC1.O=C=O
InChIInChI=1S/C30H30ClF3N4O4.C24H23ClFN3O3.C5H9F2N.CO2.CH4/c1-18(39)23-14-37(25-9-6-19(12-22(23)25)29(42)36-11-3-10-30(33,34)17-36)16-27(41)38(21-7-8-21)15-26(40)35-13-20-4-2-5-24(31)28(20)32;1-15(30)19-12-28(21-8-3-2-6-18(19)21)14-23(32)29(17-9-10-17)13-22(31)27-11-16-5-4-7-20(25)24(16)26;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,35,40);2-8,12,17H,9-11,13-14H2,1H3,(H,27,31);8H,1-4H2;;1H4
InChIKeyUJXSNPTWQPGUAY-UHFFFAOYSA-N
MW1240.14 g/mol
LogP9.82
Rot. Bonds17

About 2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane

2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane (PubChem CID 161112849) has the molecular formula C61H66Cl2F6N8O9 and a molecular weight of 1240.14 g/mol. Its IUPAC name is 2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane.

Molecular Properties

Compound Name2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane
PubChem CID161112849
Molecular FormulaC61H66Cl2F6N8O9
Molecular Weight1240.14 g/mol
Exact Mass1238.42
IUPAC Name2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane
SMILESC.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)N3CCCC(F)(F)C3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.FC1(F)CCCNC1.O=C=O
InChIInChI=1S/C30H30ClF3N4O4.C24H23ClFN3O3.C5H9F2N.CO2.CH4/c1-18(39)23-14-37(25-9-6-19(12-22(23)25)29(42)36-11-3-10-30(33,34)17-36)16-27(41)38(21-7-8-21)15-26(40)35-13-20-4-2-5-24(31)28(20)32;1-15(30)19-12-28(21-8-3-2-6-18(19)21)14-23(32)29(17-9-10-17)13-22(31)27-11-16-5-4-7-20(25)24(16)26;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,35,40);2-8,12,17H,9-11,13-14H2,1H3,(H,27,31);8H,1-4H2;;1H4
InChIKeyUJXSNPTWQPGUAY-UHFFFAOYSA-N
XLogP9.82
TPSA209.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.14
LogP ≤ 59.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane with MolForge

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Related Compounds

(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 57519909
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-5-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57520001
(2R,3S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-2-carboxamide
CID 68283037
(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3,4-difluoropyrrolidine-2-carboxamide
CID 68283124
(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 68283555
(1R,3S,4S)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 68283604
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide
CID 68283699
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5,6-difluoroindole-3-carboxamide
CID 68283716
(1R,2S,5S)-3-[2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 68283931
1-{2-[(1R,3S,5R)-3-(3-Chloro-2-fluoro-benzylcarbamoyl)-2-aza-bicyclo[3.1.0]hex-2-yl]-2-oxo-ethyl}-1H-indole-3-carboxylic acid amide
CID 68283973
(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-(aminomethyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 68283974
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 68284072

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane?
The IUPAC name of 2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane (CID 161112849) is 2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane.
What is the SMILES notation for 2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane?
The canonical SMILES for 2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane is C.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)N3CCCC(F)(F)C3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.FC1(F)CCCNC1.O=C=O.
What is the InChIKey of 2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane?
The InChIKey is UJXSNPTWQPGUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N4O4.C24H23ClFN3O3.C5H9F2N.CO2.CH4/c1-18(39)23-14-37(25-9-6-19(12-22(23)25)29(42)36-11-3-10-30(33,34)17-36)16-27(41)38(21-7-8-21)15-26(40)35-13-20-4-2-5-24(31)28(20)32;1-15(30)19-12-28(21-8-3-2-6-18(19)21)14-23(32)29(17-9-10-17)13-22(31)27-11-16-5-4-7-20(25)24(16)26;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,35,40);2-8,12,17H,9-11,13-14H2,1H3,(H,27,31);8H,1-4H2;;1H4.
What are the key properties of 2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane?
2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane has a molecular weight of 1240.14 g/mol, XLogP of 9.82, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane is sourced from PubChem (CID 161112849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).