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

C35H46Cl2N8O2 — CID 167265042

About 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

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 (PubChem CID 167265042) has the molecular formula C35H46Cl2N8O2 and a molecular weight of 681.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167265042
• Molecular Formula: C35H46Cl2N8O2
• Molecular Weight: 681.71 g/mol
• Exact Mass: 680.31
• IUPAC Name: 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
• SMILES: C=CC(=O)N1CCC(n2nc(N3CC[C@@H](CN4CC5C4CCN5C4COC4)CC3(C)C)c(-c3c(Cl)c(Cl)cc4[nH]ncc34)c2C)CC1
• InChI: InChI=1S/C35H46Cl2N8O2/c1-5-30(46)41-10-7-23(8-11-41)45-21(2)31(32-25-16-38-39-27(25)14-26(36)33(32)37)34(40-45)44-13-6-22(15-35(44,3)4)17-42-18-29-28(42)9-12-43(29)24-19-47-20-24/h5,14,16,22-24,28-29H,1,6-13,15,17-20H2,2-4H3,(H,38,39)/t22-,28?,29?/m1/s1
• InChIKey: LIEWTIGHPNWAFY-JOLTYGGCSA-N
• XLogP: 5.54
• TPSA: 85.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.71
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1CCC(n2nc(N3CC[C@@H](CN4CC5C4CCN5C4COC4)CC3(C)C)c(-c3c(Cl)c(Cl)cc4[nH]ncc34)c2C)CC1.

What is the InChIKey of 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?

The InChIKey is LIEWTIGHPNWAFY-JOLTYGGCSA-N. The full InChI is InChI=1S/C35H46Cl2N8O2/c1-5-30(46)41-10-7-23(8-11-41)45-21(2)31(32-25-16-38-39-27(25)14-26(36)33(32)37)34(40-45)44-13-6-22(15-35(44,3)4)17-42-18-29-28(42)9-12-43(29)24-19-47-20-24/h5,14,16,22-24,28-29H,1,6-13,15,17-20H2,2-4H3,(H,38,39)/t22-,28?,29?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 681.71 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167265042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).