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

C34H45Cl2N7OS — CID 166543321

IUPAC1-[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
SMILESC=CC(=O)N1CC2(CC(n3nc(N4CCCCC4(C)C)c(-c4c(Cl)c(Cl)cc5[nH]ncc45)c3C)C2)C1.CN1CC2(CCSC2)C1
InChIInChI=1S/C27H32Cl2N6O.C7H13NS/c1-5-21(36)33-14-27(15-33)11-17(12-27)35-16(2)22(25(32-35)34-9-7-6-8-26(34,3)4)23-18-13-30-31-20(18)10-19(28)24(23)29;1-8-4-7(5-8)2-3-9-6-7/h5,10,13,17H,1,6-9,11-12,14-15H2,2-4H3,(H,30,31);2-6H2,1H3
InChIKeyGVKUTQIGEBYQOU-UHFFFAOYSA-N
MW670.76 g/mol
LogP7.22
Rot. Bonds4

About 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

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 (PubChem CID 166543321) has the molecular formula C34H45Cl2N7OS and a molecular weight of 670.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID166543321
Molecular FormulaC34H45Cl2N7OS
Molecular Weight670.76 g/mol
Exact Mass669.28
IUPAC Name1-[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
SMILESC=CC(=O)N1CC2(CC(n3nc(N4CCCCC4(C)C)c(-c4c(Cl)c(Cl)cc5[nH]ncc45)c3C)C2)C1.CN1CC2(CCSC2)C1
InChIInChI=1S/C27H32Cl2N6O.C7H13NS/c1-5-21(36)33-14-27(15-33)11-17(12-27)35-16(2)22(25(32-35)34-9-7-6-8-26(34,3)4)23-18-13-30-31-20(18)10-19(28)24(23)29;1-8-4-7(5-8)2-3-9-6-7/h5,10,13,17H,1,6-9,11-12,14-15H2,2-4H3,(H,30,31);2-6H2,1H3
InChIKeyGVKUTQIGEBYQOU-UHFFFAOYSA-N
XLogP7.22
TPSA73.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(5,6-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
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-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-[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-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
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543094
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
methyl 2-[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]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate
CID 166543376
(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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC2(CC(n3nc(N4CCCCC4(C)C)c(-c4c(Cl)c(Cl)cc5[nH]ncc45)c3C)C2)C1.CN1CC2(CCSC2)C1.
What is the InChIKey of 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?
The InChIKey is GVKUTQIGEBYQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N6O.C7H13NS/c1-5-21(36)33-14-27(15-33)11-17(12-27)35-16(2)22(25(32-35)34-9-7-6-8-26(34,3)4)23-18-13-30-31-20(18)10-19(28)24(23)29;1-8-4-7(5-8)2-3-9-6-7/h5,10,13,17H,1,6-9,11-12,14-15H2,2-4H3,(H,30,31);2-6H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 670.76 g/mol, XLogP of 7.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-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 is sourced from PubChem (CID 166543321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).