1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C29H26F2N4 — CID 11547261

IUPAC1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESFc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccncc2)C3)cc1
InChIInChI=1S/C29H26F2N4/c30-25-3-1-21(2-4-25)16-29-17-23-18-33-35(27-7-5-26(31)6-8-27)28(23)15-24(29)11-14-34(20-29)19-22-9-12-32-13-10-22/h1-10,12-13,15,18H,11,14,16-17,19-20H2
InChIKeySKESTLBPFVXIPV-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.62
Rot. Bonds5

About 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 11547261) has the molecular formula C29H26F2N4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID11547261
Molecular FormulaC29H26F2N4
Molecular Weight468.55 g/mol
Exact Mass468.21
IUPAC Name1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESFc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccncc2)C3)cc1
InChIInChI=1S/C29H26F2N4/c30-25-3-1-21(2-4-25)16-29-17-23-18-33-35(27-7-5-26(31)6-8-27)28(23)15-24(29)11-14-34(20-29)19-22-9-12-32-13-10-22/h1-10,12-13,15,18H,11,14,16-17,19-20H2
InChIKeySKESTLBPFVXIPV-UHFFFAOYSA-N
XLogP5.62
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 11547261) is 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccncc2)C3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is SKESTLBPFVXIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4/c30-25-3-1-21(2-4-25)16-29-17-23-18-33-35(27-7-5-26(31)6-8-27)28(23)15-24(29)11-14-34(20-29)19-22-9-12-32-13-10-22/h1-10,12-13,15,18H,11,14,16-17,19-20H2.
What are the key properties of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 468.55 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 11547261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).