1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide

C60H59F2N13O8 — CID 123903036

IUPAC1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NC2CCOc3c(OCCC(=O)c4cn(CC(=O)N5CC(F)CC5C(=O)Nc5ccc(CN)cc5)c5ccc(Nc6cncnc6)cc45)cc(C)cc32)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C60H59F2N13O8/c1-34-15-46-49(71-60(81)53-18-38(62)27-75(53)56(78)30-72-28-47(35(2)76)44-19-40(7-9-50(44)72)68-42-22-64-32-65-23-42)11-13-83-58(46)55(16-34)82-14-12-54(77)48-29-73(51-10-8-41(20-45(48)51)69-43-24-66-33-67-25-43)31-57(79)74-26-37(61)17-52(74)59(80)70-39-5-3-36(21-63)4-6-39/h3-10,15-16,19-20,22-25,28-29,32-33,37-38,49,52-53,68-69H,11-14,17-18,21,26-27,30-31,63H2,1-2H3,(H,70,80)(H,71,81)
InChIKeyLKSQHRWAWIBCFD-UHFFFAOYSA-N
MW1128.21 g/mol
LogP7.44
Rot. Bonds19

About 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide

1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123903036) has the molecular formula C60H59F2N13O8 and a molecular weight of 1128.21 g/mol. Its IUPAC name is 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID123903036
Molecular FormulaC60H59F2N13O8
Molecular Weight1128.21 g/mol
Exact Mass1127.46
IUPAC Name1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NC2CCOc3c(OCCC(=O)c4cn(CC(=O)N5CC(F)CC5C(=O)Nc5ccc(CN)cc5)c5ccc(Nc6cncnc6)cc45)cc(C)cc32)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C60H59F2N13O8/c1-34-15-46-49(71-60(81)53-18-38(62)27-75(53)56(78)30-72-28-47(35(2)76)44-19-40(7-9-50(44)72)68-42-22-64-32-65-23-42)11-13-83-58(46)55(16-34)82-14-12-54(77)48-29-73(51-10-8-41(20-45(48)51)69-43-24-66-33-67-25-43)31-57(79)74-26-37(61)17-52(74)59(80)70-39-5-3-36(21-63)4-6-39/h3-10,15-16,19-20,22-25,28-29,32-33,37-38,49,52-53,68-69H,11-14,17-18,21,26-27,30-31,63H2,1-2H3,(H,70,80)(H,71,81)
InChIKeyLKSQHRWAWIBCFD-UHFFFAOYSA-N
XLogP7.44
TPSA262.92 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.21
LogP ≤ 57.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-4-fluoro-N-(8-methoxy-6-methylchroman-4-yl)pyrrolidine-2-carboxamide
CID 118322522
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-2-oxoethyl]-4-fluoro-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxamide
CID 130191147
(2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 144912177
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 144912192
N-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]formamide;3-[6-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]benzamide;4-[6-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]benzamide;5-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-phenylpyridine-3-carboxamide;4-[6-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-3-pyridinyl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide
CID 158246335
3-(3,8-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-ylamino)-N-methylbenzamide;N-methyl-3-[methyl-[1-methyl-6-phenyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzamide;N-methyl-3-[methyl-[1-methyl-5-pyridin-3-yl-6-(trifluoromethyl)benzimidazol-2-yl]amino]benzamide;N-methyl-3-[methyl-[1-methyl-6-pyridin-3-yl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzamide;N-methyl-3-[[1-methyl-6-phenyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzamide;N-methyl-3-[[1-methyl-5-pyridin-3-yl-6-(trifluoromethyl)benzimidazol-2-yl]amino]benzamide;N-methyl-3-[[1-methyl-6-pyridin-3-yl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzamide
CID 159409798
CID 160974377
CID 160974377
N-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]formamide;3-[6-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]benzamide;4-[6-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]benzamide;5-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-phenylpyridine-3-carboxamide;3-[6-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-3-pyridinyl]benzamide;4-[6-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-3-pyridinyl]benzamide;5-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide
CID 160995799
N-[4-[[7-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]piperidin-1-yl]-4-oxobutoxy]-6-methoxyquinazolin-4-yl]methyl]-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
CID 167228348
16-[[5-Fluoro-6-[16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-11-oxo-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,12(19),13,16-heptaen-10-yl]-2,3-dihydro-1-benzofuran-4-yl]methylamino]-5-methyl-6,10,13,15,17-pentazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2(7),3,5,12(19),13,16-heptaen-11-one
CID 169630605
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-[(2,3-dimethoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-9-carboxamide;5H-pyrimido[5,4-b]indole-9-carboxamide
CID 69938417
5-(8,9-dimethoxy-1,3-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-N-propan-2-yl-2,3-dihydroindole-1-carboxamide;ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 91464237

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide (CID 123903036) is 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NC2CCOc3c(OCCC(=O)c4cn(CC(=O)N5CC(F)CC5C(=O)Nc5ccc(CN)cc5)c5ccc(Nc6cncnc6)cc45)cc(C)cc32)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is LKSQHRWAWIBCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H59F2N13O8/c1-34-15-46-49(71-60(81)53-18-38(62)27-75(53)56(78)30-72-28-47(35(2)76)44-19-40(7-9-50(44)72)68-42-22-64-32-65-23-42)11-13-83-58(46)55(16-34)82-14-12-54(77)48-29-73(51-10-8-41(20-45(48)51)69-43-24-66-33-67-25-43)31-57(79)74-26-37(61)17-52(74)59(80)70-39-5-3-36(21-63)4-6-39/h3-10,15-16,19-20,22-25,28-29,32-33,37-38,49,52-53,68-69H,11-14,17-18,21,26-27,30-31,63H2,1-2H3,(H,70,80)(H,71,81).
What are the key properties of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide?
1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 1128.21 g/mol, XLogP of 7.44, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123903036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).