1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C33H42Cl2N8OS — CID 166542657

IUPAC1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(N4CCC(N5CC6CC5CN6SC)CC4(C)C)c(-c4c(Cl)c(Cl)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C33H42Cl2N8OS/c1-6-27(44)39-17-33(18-39)12-23(13-33)43-19(2)28(29-24-14-36-37-26(24)10-25(34)30(29)35)31(38-43)41-8-7-20(11-32(41,3)4)40-15-22-9-21(40)16-42(22)45-5/h6,10,14,20-23H,1,7-9,11-13,15-18H2,2-5H3,(H,36,37)
InChIKeyOBMPSHNHZDLDQV-UHFFFAOYSA-N
MW669.73 g/mol
LogP6.18
Rot. Bonds6

About 1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166542657) has the molecular formula C33H42Cl2N8OS and a molecular weight of 669.73 g/mol. Its IUPAC name is 1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
PubChem CID166542657
Molecular FormulaC33H42Cl2N8OS
Molecular Weight669.73 g/mol
Exact Mass668.26
IUPAC Name1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(N4CCC(N5CC6CC5CN6SC)CC4(C)C)c(-c4c(Cl)c(Cl)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C33H42Cl2N8OS/c1-6-27(44)39-17-33(18-39)12-23(13-33)43-19(2)28(29-24-14-36-37-26(24)10-25(34)30(29)35)31(38-43)41-8-7-20(11-32(41,3)4)40-15-22-9-21(40)16-42(22)45-5/h6,10,14,20-23H,1,7-9,11-13,15-18H2,2-5H3,(H,36,37)
InChIKeyOBMPSHNHZDLDQV-UHFFFAOYSA-N
XLogP6.18
TPSA76.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(3-hydroxy-3-methylazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166542507
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166542671
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543642
1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-(2,2-dimethylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;2-methyl-6-thia-2-azaspiro[3.4]octane
CID 166543321
1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 167264942
1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 167265594
1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-(2,2-dimethylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;8-methyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one
CID 166542553
(3aS,7aS)-5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
CID 166542600
1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[(4R)-2,2-dimethyl-4-[[2-(oxetan-3-yl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 167265042
1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 167265101
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166542866
5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
CID 166542518

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166542657) is 1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(N4CCC(N5CC6CC5CN6SC)CC4(C)C)c(-c4c(Cl)c(Cl)cc5[nH]ncc45)c3C)C2)C1.
What is the InChIKey of 1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The InChIKey is OBMPSHNHZDLDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42Cl2N8OS/c1-6-27(44)39-17-33(18-39)12-23(13-33)43-19(2)28(29-24-14-36-37-26(24)10-25(34)30(29)35)31(38-43)41-8-7-20(11-32(41,3)4)40-15-22-9-21(40)16-42(22)45-5/h6,10,14,20-23H,1,7-9,11-13,15-18H2,2-5H3,(H,36,37).
What are the key properties of 1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 669.73 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166542657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).