(3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

C25H18FN3O2 — CID 59429362

IUPAC(3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@H]3[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H18FN3O2/c26-19-7-3-16(4-8-19)24-22-12-5-17-13-18(25(30)31)6-11-21(17)23(22)28-29(24)20-9-1-15(14-27)2-10-20/h1-4,6-11,13,22,24H,5,12H2,(H,30,31)/t22-,24-/m1/s1
InChIKeyNTGASVUOFUVNSQ-ISKFKSNPSA-N
MW411.44 g/mol
LogP4.92
Rot. Bonds3

About (3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

(3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (PubChem CID 59429362) has the molecular formula C25H18FN3O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is (3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
PubChem CID59429362
Molecular FormulaC25H18FN3O2
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Name(3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@H]3[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H18FN3O2/c26-19-7-3-16(4-8-19)24-22-12-5-17-13-18(25(30)31)6-11-21(17)23(22)28-29(24)20-9-1-15(14-27)2-10-20/h1-4,6-11,13,22,24H,5,12H2,(H,30,31)/t22-,24-/m1/s1
InChIKeyNTGASVUOFUVNSQ-ISKFKSNPSA-N
XLogP4.92
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The IUPAC name of (3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (CID 59429362) is (3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.
What is the SMILES notation for (3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The canonical SMILES for (3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@H]3[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The InChIKey is NTGASVUOFUVNSQ-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H18FN3O2/c26-19-7-3-16(4-8-19)24-22-12-5-17-13-18(25(30)31)6-11-21(17)23(22)28-29(24)20-9-1-15(14-27)2-10-20/h1-4,6-11,13,22,24H,5,12H2,(H,30,31)/t22-,24-/m1/s1.
What are the key properties of (3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
(3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid has a molecular weight of 411.44 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is sourced from PubChem (CID 59429362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).