10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene

C29H23FN4 — CID 146433579

IUPAC10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene
SMILESFc1ccc(Cn2cccc2-c2ccc3c(c2)CCC(c2ccc4cn[nH]c4c2)C=C=N3)cc1
InChIInChI=1S/C29H23FN4/c30-26-10-3-20(4-11-26)19-34-15-1-2-29(34)24-9-12-27-23(16-24)7-5-21(13-14-31-27)22-6-8-25-18-32-33-28(25)17-22/h1-4,6,8-13,15-18,21H,5,7,19H2,(H,32,33)
InChIKeyUPFYOLQQAGNYCR-UHFFFAOYSA-N
MW446.53 g/mol
LogP6.81
Rot. Bonds4

About 10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene

10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene (PubChem CID 146433579) has the molecular formula C29H23FN4 and a molecular weight of 446.53 g/mol. Its IUPAC name is 10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene.

Molecular Properties

Compound Name10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene
PubChem CID146433579
Molecular FormulaC29H23FN4
Molecular Weight446.53 g/mol
Exact Mass446.19
IUPAC Name10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene
SMILESFc1ccc(Cn2cccc2-c2ccc3c(c2)CCC(c2ccc4cn[nH]c4c2)C=C=N3)cc1
InChIInChI=1S/C29H23FN4/c30-26-10-3-20(4-11-26)19-34-15-1-2-29(34)24-9-12-27-23(16-24)7-5-21(13-14-31-27)22-6-8-25-18-32-33-28(25)17-22/h1-4,6,8-13,15-18,21H,5,7,19H2,(H,32,33)
InChIKeyUPFYOLQQAGNYCR-UHFFFAOYSA-N
XLogP6.81
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene?
The IUPAC name of 10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene (CID 146433579) is 10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene.
What is the SMILES notation for 10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene?
The canonical SMILES for 10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene is Fc1ccc(Cn2cccc2-c2ccc3c(c2)CCC(c2ccc4cn[nH]c4c2)C=C=N3)cc1.
What is the InChIKey of 10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene?
The InChIKey is UPFYOLQQAGNYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4/c30-26-10-3-20(4-11-26)19-34-15-1-2-29(34)24-9-12-27-23(16-24)7-5-21(13-14-31-27)22-6-8-25-18-32-33-28(25)17-22/h1-4,6,8-13,15-18,21H,5,7,19H2,(H,32,33).
What are the key properties of 10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene?
10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene has a molecular weight of 446.53 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-5-(1H-indazol-6-yl)-2-azabicyclo[6.4.0]dodeca-1(8),2,3,9,11-pentaene is sourced from PubChem (CID 146433579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).