3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine

C27H26ClFN8 — CID 142446467

IUPAC3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine
SMILESC[C@H](c1ccc(F)cc1)c1cnc(N2CCN(c3c(Cl)cnn4cc(-c5cnn(C)c5)cc34)CC2)nc1
InChIInChI=1S/C27H26ClFN8/c1-18(19-3-5-23(29)6-4-19)21-12-30-27(31-13-21)36-9-7-35(8-10-36)26-24(28)15-33-37-17-20(11-25(26)37)22-14-32-34(2)16-22/h3-6,11-18H,7-10H2,1-2H3/t18-/m1/s1
InChIKeyXIFWJFABQWCHOT-GOSISDBHSA-N
MW517.01 g/mol
LogP4.80
Rot. Bonds5

About 3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine

3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine (PubChem CID 142446467) has the molecular formula C27H26ClFN8 and a molecular weight of 517.01 g/mol. Its IUPAC name is 3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine
PubChem CID142446467
Molecular FormulaC27H26ClFN8
Molecular Weight517.01 g/mol
Exact Mass516.20
IUPAC Name3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine
SMILESC[C@H](c1ccc(F)cc1)c1cnc(N2CCN(c3c(Cl)cnn4cc(-c5cnn(C)c5)cc34)CC2)nc1
InChIInChI=1S/C27H26ClFN8/c1-18(19-3-5-23(29)6-4-19)21-12-30-27(31-13-21)36-9-7-35(8-10-36)26-24(28)15-33-37-17-20(11-25(26)37)22-14-32-34(2)16-22/h3-6,11-18H,7-10H2,1-2H3/t18-/m1/s1
InChIKeyXIFWJFABQWCHOT-GOSISDBHSA-N
XLogP4.80
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.01
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine?
The IUPAC name of 3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine (CID 142446467) is 3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine.
What is the SMILES notation for 3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine?
The canonical SMILES for 3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine is C[C@H](c1ccc(F)cc1)c1cnc(N2CCN(c3c(Cl)cnn4cc(-c5cnn(C)c5)cc34)CC2)nc1.
What is the InChIKey of 3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine?
The InChIKey is XIFWJFABQWCHOT-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26ClFN8/c1-18(19-3-5-23(29)6-4-19)21-12-30-27(31-13-21)36-9-7-35(8-10-36)26-24(28)15-33-37-17-20(11-25(26)37)22-14-32-34(2)16-22/h3-6,11-18H,7-10H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine?
3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine has a molecular weight of 517.01 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine is sourced from PubChem (CID 142446467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).