(5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C33H30FN5O — CID 153375633

IUPAC(5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccc(F)cc4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@H]12
InChIInChI=1S/C33H30FN5O/c1-4-5-27-29-15-14-28-30(22-6-10-25(34)11-7-22)38-39(32(28)33(29,3)17-24(18-35)31(27)40)26-12-8-21(9-13-26)23-16-20(2)37-36-19-23/h6-13,16-17,19,27,29H,4-5,14-15H2,1-3H3/t27-,29-,33-/m1/s1
InChIKeyKHMUCAMNVKOKBK-FTYVOZKESA-N
MW531.64 g/mol
LogP6.71
Rot. Bonds5

About (5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 153375633) has the molecular formula C33H30FN5O and a molecular weight of 531.64 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID153375633
Molecular FormulaC33H30FN5O
Molecular Weight531.64 g/mol
Exact Mass531.24
IUPAC Name(5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccc(F)cc4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@H]12
InChIInChI=1S/C33H30FN5O/c1-4-5-27-29-15-14-28-30(22-6-10-25(34)11-7-22)38-39(32(28)33(29,3)17-24(18-35)31(27)40)26-12-8-21(9-13-26)23-16-20(2)37-36-19-23/h6-13,16-17,19,27,29H,4-5,14-15H2,1-3H3/t27-,29-,33-/m1/s1
InChIKeyKHMUCAMNVKOKBK-FTYVOZKESA-N
XLogP6.71
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 153375633) is (5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccc(F)cc4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is KHMUCAMNVKOKBK-FTYVOZKESA-N. The full InChI is InChI=1S/C33H30FN5O/c1-4-5-27-29-15-14-28-30(22-6-10-25(34)11-7-22)38-39(32(28)33(29,3)17-24(18-35)31(27)40)26-12-8-21(9-13-26)23-16-20(2)37-36-19-23/h6-13,16-17,19,27,29H,4-5,14-15H2,1-3H3/t27-,29-,33-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 531.64 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153375633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).