2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide

C38H41FN8O4 — CID 138497632

IUPAC2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide
SMILESCc1c(CN2CCC3(CCN(c4nccnc4C(=O)c4ccc(F)cc4C(=O)N(C)C)C3)C2)ccc2c1cc(C#N)n2CCC1CNC(=O)CO1
InChIInChI=1S/C38H41FN8O4/c1-24-25(4-7-32-30(24)17-27(18-40)47(32)13-8-28-19-43-33(48)21-51-28)20-45-14-9-38(22-45)10-15-46(23-38)36-34(41-11-12-42-36)35(49)29-6-5-26(39)16-31(29)37(50)44(2)3/h4-7,11-12,16-17,28H,8-10,13-15,19-23H2,1-3H3,(H,43,48)
InChIKeyMJKKVXHVAPAQCM-UHFFFAOYSA-N
MW692.80 g/mol
LogP3.69
Rot. Bonds9

About 2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide

2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide (PubChem CID 138497632) has the molecular formula C38H41FN8O4 and a molecular weight of 692.80 g/mol. Its IUPAC name is 2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide
PubChem CID138497632
Molecular FormulaC38H41FN8O4
Molecular Weight692.80 g/mol
Exact Mass692.32
IUPAC Name2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide
SMILESCc1c(CN2CCC3(CCN(c4nccnc4C(=O)c4ccc(F)cc4C(=O)N(C)C)C3)C2)ccc2c1cc(C#N)n2CCC1CNC(=O)CO1
InChIInChI=1S/C38H41FN8O4/c1-24-25(4-7-32-30(24)17-27(18-40)47(32)13-8-28-19-43-33(48)21-51-28)20-45-14-9-38(22-45)10-15-46(23-38)36-34(41-11-12-42-36)35(49)29-6-5-26(39)16-31(29)37(50)44(2)3/h4-7,11-12,16-17,28H,8-10,13-15,19-23H2,1-3H3,(H,43,48)
InChIKeyMJKKVXHVAPAQCM-UHFFFAOYSA-N
XLogP3.69
TPSA136.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.80
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide with MolForge

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Related Compounds

4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile
CID 138497691
5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]indole-2-carbonitrile
CID 138497586
2-[4-[[1-[[2-cyano-4-methyl-1-[(4-methylmorpholin-2-yl)methyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-5-fluoro-N,N-dimethylbenzamide
CID 142493247
2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide
CID 157107583
tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 138497502
1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
CID 138497736
5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
CID 138497654
4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile
CID 142548404
1-[2-(4-ethylsulfinylpiperazin-1-yl)propyl]-4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile
CID 176734128
4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile
CID 161132508
N-[3-[2-[5-[[2-[3-(2-chloro-4-fluorophenoxy)pyrazin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-cyano-4-methylindol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 154593850
5-[[2-(6-ethylquinazolin-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1H-indole-2-carbonitrile
CID 159466009

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide (CID 138497632) is 2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide is Cc1c(CN2CCC3(CCN(c4nccnc4C(=O)c4ccc(F)cc4C(=O)N(C)C)C3)C2)ccc2c1cc(C#N)n2CCC1CNC(=O)CO1.
What is the InChIKey of 2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide?
The InChIKey is MJKKVXHVAPAQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN8O4/c1-24-25(4-7-32-30(24)17-27(18-40)47(32)13-8-28-19-43-33(48)21-51-28)20-45-14-9-38(22-45)10-15-46(23-38)36-34(41-11-12-42-36)35(49)29-6-5-26(39)16-31(29)37(50)44(2)3/h4-7,11-12,16-17,28H,8-10,13-15,19-23H2,1-3H3,(H,43,48).
What are the key properties of 2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide?
2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide has a molecular weight of 692.80 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 138497632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).