(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C29H23FN6O — CID 153375699

IUPAC(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccncn4)nn3-c3ccc(-c4cccnc4)cc3F)CC[C@H]12
InChIInChI=1S/C29H23FN6O/c1-17-22-7-6-21-26(24-9-11-33-16-34-24)35-36(28(21)29(22,2)13-20(14-31)27(17)37)25-8-5-18(12-23(25)30)19-4-3-10-32-15-19/h3-5,8-13,15-17,22H,6-7H2,1-2H3/t17-,22-,29-/m1/s1
InChIKeyWTKGEZQBJCNMTJ-UEGGZXHXSA-N
MW490.54 g/mol
LogP5.02
Rot. Bonds3

About (5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 153375699) has the molecular formula C29H23FN6O and a molecular weight of 490.54 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID153375699
Molecular FormulaC29H23FN6O
Molecular Weight490.54 g/mol
Exact Mass490.19
IUPAC Name(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccncn4)nn3-c3ccc(-c4cccnc4)cc3F)CC[C@H]12
InChIInChI=1S/C29H23FN6O/c1-17-22-7-6-21-26(24-9-11-33-16-34-24)35-36(28(21)29(22,2)13-20(14-31)27(17)37)25-8-5-18(12-23(25)30)19-4-3-10-32-15-19/h3-5,8-13,15-17,22H,6-7H2,1-2H3/t17-,22-,29-/m1/s1
InChIKeyWTKGEZQBJCNMTJ-UEGGZXHXSA-N
XLogP5.02
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile with MolForge

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Related Compounds

CID 135131200
CID 135131200
CID 135131274
CID 135131274
CID 135131546
CID 135131546
CID 135131555
CID 135131555
CID 135131593
CID 135131593
CID 135131618
CID 135131618
CID 135131792
CID 135131792
CID 135131939
CID 135131939
CID 135131962
CID 135131962
CID 135132052
CID 135132052
CID 135132157
CID 135132157
CID 142378233
CID 142378233

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 153375699) is (5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccncn4)nn3-c3ccc(-c4cccnc4)cc3F)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is WTKGEZQBJCNMTJ-UEGGZXHXSA-N. The full InChI is InChI=1S/C29H23FN6O/c1-17-22-7-6-21-26(24-9-11-33-16-34-24)35-36(28(21)29(22,2)13-20(14-31)27(17)37)25-8-5-18(12-23(25)30)19-4-3-10-32-15-19/h3-5,8-13,15-17,22H,6-7H2,1-2H3/t17-,22-,29-/m1/s1.
What are the key properties of (5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 490.54 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153375699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).