1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone

C37H40ClFN8O4 — CID 139429396

IUPAC1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2F)cnc1CN1CC2(C1)CN(C(C)=O)C2
InChIInChI=1S/C37H40ClFN8O4/c1-23(48)46-13-11-44(12-14-46)17-31-35(50-3)42-29(15-40-31)27-9-5-7-25(33(27)38)26-8-6-10-28(34(26)39)30-16-41-32(36(43-30)51-4)18-45-19-37(20-45)21-47(22-37)24(2)49/h5-10,15-16H,11-14,17-22H2,1-4H3
InChIKeyYBMUDIFXLVZJKA-UHFFFAOYSA-N
MW715.23 g/mol
LogP4.41
Rot. Bonds9

About 1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 139429396) has the molecular formula C37H40ClFN8O4 and a molecular weight of 715.23 g/mol. Its IUPAC name is 1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone
PubChem CID139429396
Molecular FormulaC37H40ClFN8O4
Molecular Weight715.23 g/mol
Exact Mass714.28
IUPAC Name1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2F)cnc1CN1CC2(C1)CN(C(C)=O)C2
InChIInChI=1S/C37H40ClFN8O4/c1-23(48)46-13-11-44(12-14-46)17-31-35(50-3)42-29(15-40-31)27-9-5-7-25(33(27)38)26-8-6-10-28(34(26)39)30-16-41-32(36(43-30)51-4)18-45-19-37(20-45)21-47(22-37)24(2)49/h5-10,15-16H,11-14,17-22H2,1-4H3
InChIKeyYBMUDIFXLVZJKA-UHFFFAOYSA-N
XLogP4.41
TPSA117.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.23
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

6-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2-prop-1-en-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-prop-1-en-2-yl-2,6-diazaspiro[3.3]heptane
CID 170227895
1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 139457770
2-[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-4-methoxy-2,3-dihydrofuro[3,2-c]pyridin-3-yl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374335
1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
CID 139430383
1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol
CID 139429506
2-[(3R)-6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-4-methoxy-2,3-dihydrofuro[3,2-c]pyridin-3-yl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374372
2-[(7S)-3-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374546
1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 146207008
2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 163435160
1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone
CID 146207117
2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol
CID 167219844
1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine
CID 170227009

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone (CID 139429396) is 1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2F)cnc1CN1CC2(C1)CN(C(C)=O)C2.
What is the InChIKey of 1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is YBMUDIFXLVZJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClFN8O4/c1-23(48)46-13-11-44(12-14-46)17-31-35(50-3)42-29(15-40-31)27-9-5-7-25(33(27)38)26-8-6-10-28(34(26)39)30-16-41-32(36(43-30)51-4)18-45-19-37(20-45)21-47(22-37)24(2)49/h5-10,15-16H,11-14,17-22H2,1-4H3.
What are the key properties of 1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 715.23 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 139429396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).