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

C28H27FN10 — CID 135348972

IUPAC4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)c(C#N)cnn3c2)cn1
InChIInChI=1S/C28H27FN10/c1-28(31,22-3-5-24(29)6-4-22)23-15-32-27(33-16-23)38-9-7-37(8-10-38)26-20(12-30)13-35-39-18-19(11-25(26)39)21-14-34-36(2)17-21/h3-6,11,13-18H,7-10,31H2,1-2H3/t28-/m0/s1
InChIKeyWJPCHYUNFBBRCP-NDEPHWFRSA-N
MW522.59 g/mol
LogP3.08
Rot. Bonds5

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

4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 135348972) has the molecular formula C28H27FN10 and a molecular weight of 522.59 g/mol. Its IUPAC name is 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID135348972
Molecular FormulaC28H27FN10
Molecular Weight522.59 g/mol
Exact Mass522.24
IUPAC Name4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)c(C#N)cnn3c2)cn1
InChIInChI=1S/C28H27FN10/c1-28(31,22-3-5-24(29)6-4-22)23-15-32-27(33-16-23)38-9-7-37(8-10-38)26-20(12-30)13-35-39-18-19(11-25(26)39)21-14-34-36(2)17-21/h3-6,11,13-18H,7-10,31H2,1-2H3/t28-/m0/s1
InChIKeyWJPCHYUNFBBRCP-NDEPHWFRSA-N
XLogP3.08
TPSA117.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 135348972) is 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile is Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)c(C#N)cnn3c2)cn1.
What is the InChIKey of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is WJPCHYUNFBBRCP-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27FN10/c1-28(31,22-3-5-24(29)6-4-22)23-15-32-27(33-16-23)38-9-7-37(8-10-38)26-20(12-30)13-35-39-18-19(11-25(26)39)21-14-34-36(2)17-21/h3-6,11,13-18H,7-10,31H2,1-2H3/t28-/m0/s1.
What are the key properties of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 522.59 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 135348972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).