trans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile

C24H29N7 — CID 175983122

IUPACtrans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(-c2cc3c(N4CC5CCC(C4)N5[C@H]4C[C@@H](C#N)C4(C)C)ccnn3c2)cn1
InChIInChI=1S/C24H29N7/c1-24(2)18(10-25)9-23(24)31-19-4-5-20(31)15-29(14-19)21-6-7-26-30-13-16(8-22(21)30)17-11-27-28(3)12-17/h6-8,11-13,18-20,23H,4-5,9,14-15H2,1-3H3/t18-,19?,20?,23-/m0/s1
InChIKeyOXJCPXFOTJTWAD-VKDVSPNTSA-N
MW415.55 g/mol
LogP3.33
Rot. Bonds3

About trans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile

trans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile (PubChem CID 175983122) has the molecular formula C24H29N7 and a molecular weight of 415.55 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
PubChem CID175983122
Molecular FormulaC24H29N7
Molecular Weight415.55 g/mol
Exact Mass415.25
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(-c2cc3c(N4CC5CCC(C4)N5[C@H]4C[C@@H](C#N)C4(C)C)ccnn3c2)cn1
InChIInChI=1S/C24H29N7/c1-24(2)18(10-25)9-23(24)31-19-4-5-20(31)15-29(14-19)21-6-7-26-30-13-16(8-22(21)30)17-11-27-28(3)12-17/h6-8,11-13,18-20,23H,4-5,9,14-15H2,1-3H3/t18-,19?,20?,23-/m0/s1
InChIKeyOXJCPXFOTJTWAD-VKDVSPNTSA-N
XLogP3.33
TPSA65.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze trans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile (CID 175983122) is trans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile is Cn1cc(-c2cc3c(N4CC5CCC(C4)N5[C@H]4C[C@@H](C#N)C4(C)C)ccnn3c2)cn1.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
The InChIKey is OXJCPXFOTJTWAD-VKDVSPNTSA-N. The full InChI is InChI=1S/C24H29N7/c1-24(2)18(10-25)9-23(24)31-19-4-5-20(31)15-29(14-19)21-6-7-26-30-13-16(8-22(21)30)17-11-27-28(3)12-17/h6-8,11-13,18-20,23H,4-5,9,14-15H2,1-3H3/t18-,19?,20?,23-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
trans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile has a molecular weight of 415.55 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-2,2-dimethyl-3-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 175983122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).