4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine

C45H34Cl2F3N11 — CID 145207754

IUPAC4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine
SMILESFc1cccc(-c2nn(CCn3cnc(-c4ccc(-c5nn(CCN6CCC(F)(F)C6)c6nnc(-c7ccccc7)c(Cl)c56)cc4)c3)c3nnc(-c4ccccc4)c(Cl)c23)c1
InChIInChI=1S/C45H34Cl2F3N11/c46-37-35-39(56-60(22-20-58-19-18-45(49,50)26-58)43(35)54-52-41(37)29-8-3-1-4-9-29)31-16-14-28(15-17-31)34-25-59(27-51-34)21-23-61-44-36(40(57-61)32-12-7-13-33(48)24-32)38(47)42(53-55-44)30-10-5-2-6-11-30/h1-17,24-25,27H,18-23,26H2
InChIKeyPGVQZUQGZDNJCO-UHFFFAOYSA-N
MW856.74 g/mol
LogP9.98
Rot. Bonds11

About 4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine

4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine (PubChem CID 145207754) has the molecular formula C45H34Cl2F3N11 and a molecular weight of 856.74 g/mol. Its IUPAC name is 4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine
PubChem CID145207754
Molecular FormulaC45H34Cl2F3N11
Molecular Weight856.74 g/mol
Exact Mass855.23
IUPAC Name4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine
SMILESFc1cccc(-c2nn(CCn3cnc(-c4ccc(-c5nn(CCN6CCC(F)(F)C6)c6nnc(-c7ccccc7)c(Cl)c56)cc4)c3)c3nnc(-c4ccccc4)c(Cl)c23)c1
InChIInChI=1S/C45H34Cl2F3N11/c46-37-35-39(56-60(22-20-58-19-18-45(49,50)26-58)43(35)54-52-41(37)29-8-3-1-4-9-29)31-16-14-28(15-17-31)34-25-59(27-51-34)21-23-61-44-36(40(57-61)32-12-7-13-33(48)24-32)38(47)42(53-55-44)30-10-5-2-6-11-30/h1-17,24-25,27H,18-23,26H2
InChIKeyPGVQZUQGZDNJCO-UHFFFAOYSA-N
XLogP9.98
TPSA108.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.74
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine with MolForge

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6-(4-Cyclopropyl-6-pyrrolidin-1-ylpyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine (CID 145207754) is 4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine is Fc1cccc(-c2nn(CCn3cnc(-c4ccc(-c5nn(CCN6CCC(F)(F)C6)c6nnc(-c7ccccc7)c(Cl)c56)cc4)c3)c3nnc(-c4ccccc4)c(Cl)c23)c1.
What is the InChIKey of 4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine?
The InChIKey is PGVQZUQGZDNJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34Cl2F3N11/c46-37-35-39(56-60(22-20-58-19-18-45(49,50)26-58)43(35)54-52-41(37)29-8-3-1-4-9-29)31-16-14-28(15-17-31)34-25-59(27-51-34)21-23-61-44-36(40(57-61)32-12-7-13-33(48)24-32)38(47)42(53-55-44)30-10-5-2-6-11-30/h1-17,24-25,27H,18-23,26H2.
What are the key properties of 4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine?
4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine has a molecular weight of 856.74 g/mol, XLogP of 9.98, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-[4-[4-[4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 145207754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).