2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C31H34FN7O3S — CID 167467148

IUPAC2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCN2CC3(C2)C(CF)CCS3(=O)=O)c1
InChIInChI=1S/C31H34FN7O3S/c32-16-21-10-13-43(41,42)31(21)19-37(20-31)12-3-4-22-14-23(9-11-34-22)39-24-7-8-25(39)18-38(17-24)28-15-27(35-36-30(28)33)26-5-1-2-6-29(26)40/h1-2,5-6,9,11,14-15,21,24-25,40H,7-8,10,12-13,16-20H2,(H2,33,36)
InChIKeyZWVPRYUOAWTNRO-UHFFFAOYSA-N
MW603.72 g/mol
LogP2.49
Rot. Bonds5

About 2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 167467148) has the molecular formula C31H34FN7O3S and a molecular weight of 603.72 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
PubChem CID167467148
Molecular FormulaC31H34FN7O3S
Molecular Weight603.72 g/mol
Exact Mass603.24
IUPAC Name2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCN2CC3(C2)C(CF)CCS3(=O)=O)c1
InChIInChI=1S/C31H34FN7O3S/c32-16-21-10-13-43(41,42)31(21)19-37(20-31)12-3-4-22-14-23(9-11-34-22)39-24-7-8-25(39)18-38(17-24)28-15-27(35-36-30(28)33)26-5-1-2-6-29(26)40/h1-2,5-6,9,11,14-15,21,24-25,40H,7-8,10,12-13,16-20H2,(H2,33,36)
InChIKeyZWVPRYUOAWTNRO-UHFFFAOYSA-N
XLogP2.49
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 167467148) is 2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCN2CC3(C2)C(CF)CCS3(=O)=O)c1.
What is the InChIKey of 2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The InChIKey is ZWVPRYUOAWTNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O3S/c32-16-21-10-13-43(41,42)31(21)19-37(20-31)12-3-4-22-14-23(9-11-34-22)39-24-7-8-25(39)18-38(17-24)28-15-27(35-36-30(28)33)26-5-1-2-6-29(26)40/h1-2,5-6,9,11,14-15,21,24-25,40H,7-8,10,12-13,16-20H2,(H2,33,36).
What are the key properties of 2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 603.72 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 167467148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).