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

C31H26FN5O — CID 153379873

IUPAC(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4ccnc(CF)c4)cc3)CC[C@H]12
InChIInChI=1S/C31H26FN5O/c1-19-27-10-9-26-28(22-4-3-12-34-18-22)36-37(30(26)31(27,2)15-23(17-33)29(19)38)25-7-5-20(6-8-25)21-11-13-35-24(14-21)16-32/h3-8,11-15,18-19,27H,9-10,16H2,1-2H3/t19-,27-,31-/m1/s1
InChIKeyCYCLPJBLQHGHNY-PSODQSIBSA-N
MW503.58 g/mol
LogP5.95
Rot. Bonds4

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

(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 153379873) has the molecular formula C31H26FN5O and a molecular weight of 503.58 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID153379873
Molecular FormulaC31H26FN5O
Molecular Weight503.58 g/mol
Exact Mass503.21
IUPAC Name(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4ccnc(CF)c4)cc3)CC[C@H]12
InChIInChI=1S/C31H26FN5O/c1-19-27-10-9-26-28(22-4-3-12-34-18-22)36-37(30(26)31(27,2)15-23(17-33)29(19)38)25-7-5-20(6-8-25)21-11-13-35-24(14-21)16-32/h3-8,11-15,18-19,27H,9-10,16H2,1-2H3/t19-,27-,31-/m1/s1
InChIKeyCYCLPJBLQHGHNY-PSODQSIBSA-N
XLogP5.95
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375659
(5aS,6S,9aR)-1,6-dimethyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291735
(5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 157081162
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685408
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 57387199
(5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 166746515
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 57384148
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131833
(9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375690
(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
CID 118291883
(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(4-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-1-[4-(1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-7-hydroxy-6,9a-dimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
CID 158603084
3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid
CID 135131951

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 153379873) is (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-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(-c4cccnc4)nn3-c3ccc(-c4ccnc(CF)c4)cc3)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is CYCLPJBLQHGHNY-PSODQSIBSA-N. The full InChI is InChI=1S/C31H26FN5O/c1-19-27-10-9-26-28(22-4-3-12-34-18-22)36-37(30(26)31(27,2)15-23(17-33)29(19)38)25-7-5-20(6-8-25)21-11-13-35-24(14-21)16-32/h3-8,11-15,18-19,27H,9-10,16H2,1-2H3/t19-,27-,31-/m1/s1.
What are the key properties of (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 503.58 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153379873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).