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

C25H21FN4O — CID 153375657

IUPAC(5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-7-oxo-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nn(-c4ccncc4)c(-c4ccc(F)cc4)c3CC[C@H]12
InChIInChI=1S/C25H21FN4O/c1-15-21-8-7-20-22(16-3-5-18(26)6-4-16)30(19-9-11-28-12-10-19)29-24(20)25(21,2)13-17(14-27)23(15)31/h3-6,9-13,15,21H,7-8H2,1-2H3/t15-,21-,25-/m1/s1
InChIKeyFCLFTCHNZKNOEB-SKTJCASZSA-N
MW412.47 g/mol
LogP4.56
Rot. Bonds2

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

(5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-7-oxo-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 153375657) has the molecular formula C25H21FN4O and a molecular weight of 412.47 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-7-oxo-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-7-oxo-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID153375657
Molecular FormulaC25H21FN4O
Molecular Weight412.47 g/mol
Exact Mass412.17
IUPAC Name(5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-7-oxo-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nn(-c4ccncc4)c(-c4ccc(F)cc4)c3CC[C@H]12
InChIInChI=1S/C25H21FN4O/c1-15-21-8-7-20-22(16-3-5-18(26)6-4-16)30(19-9-11-28-12-10-19)29-24(20)25(21,2)13-17(14-27)23(15)31/h3-6,9-13,15,21H,7-8H2,1-2H3/t15-,21-,25-/m1/s1
InChIKeyFCLFTCHNZKNOEB-SKTJCASZSA-N
XLogP4.56
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-7-oxo-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-7-oxo-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 153375657) is (5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-7-oxo-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-7-oxo-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-7-oxo-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nn(-c4ccncc4)c(-c4ccc(F)cc4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-7-oxo-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is FCLFTCHNZKNOEB-SKTJCASZSA-N. The full InChI is InChI=1S/C25H21FN4O/c1-15-21-8-7-20-22(16-3-5-18(26)6-4-16)30(19-9-11-28-12-10-19)29-24(20)25(21,2)13-17(14-27)23(15)31/h3-6,9-13,15,21H,7-8H2,1-2H3/t15-,21-,25-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-7-oxo-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-7-oxo-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 412.47 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-7-oxo-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153375657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).