2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone

C46H35Cl2F3N10O2 — CID 163503001

IUPAC2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3cccc(F)c3)nnc21)N1CCC(c2ccc(-c3nn(CC(=O)N4CC[C@@H](F)C4)c4nnc(-c5ccccc5)c(Cl)c34)cc2F)C1
InChIInChI=1S/C46H35Cl2F3N10O2/c47-39-38-42(57-61(25-36(63)59-19-17-32(50)23-59)46(38)54-52-43(39)27-10-5-2-6-11-27)29-14-15-33(34(51)21-29)30-16-18-58(22-30)35(62)24-60-45-37(41(56-60)26-8-3-1-4-9-26)40(48)44(53-55-45)28-12-7-13-31(49)20-28/h1-15,20-21,30,32H,16-19,22-25H2/t30?,32-/m1/s1
InChIKeyCWHSNCIECURRRP-BDJZEIKTSA-N
MW887.75 g/mol
LogP8.81
Rot. Bonds9

About 2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone

2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone (PubChem CID 163503001) has the molecular formula C46H35Cl2F3N10O2 and a molecular weight of 887.75 g/mol. Its IUPAC name is 2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone
PubChem CID163503001
Molecular FormulaC46H35Cl2F3N10O2
Molecular Weight887.75 g/mol
Exact Mass886.23
IUPAC Name2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3cccc(F)c3)nnc21)N1CCC(c2ccc(-c3nn(CC(=O)N4CC[C@@H](F)C4)c4nnc(-c5ccccc5)c(Cl)c34)cc2F)C1
InChIInChI=1S/C46H35Cl2F3N10O2/c47-39-38-42(57-61(25-36(63)59-19-17-32(50)23-59)46(38)54-52-43(39)27-10-5-2-6-11-27)29-14-15-33(34(51)21-29)30-16-18-58(22-30)35(62)24-60-45-37(41(56-60)26-8-3-1-4-9-26)40(48)44(53-55-45)28-12-7-13-31(49)20-28/h1-15,20-21,30,32H,16-19,22-25H2/t30?,32-/m1/s1
InChIKeyCWHSNCIECURRRP-BDJZEIKTSA-N
XLogP8.81
TPSA127.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.75
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone (CID 163503001) is 2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone is O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3cccc(F)c3)nnc21)N1CCC(c2ccc(-c3nn(CC(=O)N4CC[C@@H](F)C4)c4nnc(-c5ccccc5)c(Cl)c34)cc2F)C1.
What is the InChIKey of 2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is CWHSNCIECURRRP-BDJZEIKTSA-N. The full InChI is InChI=1S/C46H35Cl2F3N10O2/c47-39-38-42(57-61(25-36(63)59-19-17-32(50)23-59)46(38)54-52-43(39)27-10-5-2-6-11-27)29-14-15-33(34(51)21-29)30-16-18-58(22-30)35(62)24-60-45-37(41(56-60)26-8-3-1-4-9-26)40(48)44(53-55-45)28-12-7-13-31(49)20-28/h1-15,20-21,30,32H,16-19,22-25H2/t30?,32-/m1/s1.
What are the key properties of 2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone?
2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 887.75 g/mol, XLogP of 8.81, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[4-[4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-2-fluorophenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 163503001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).