N-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine

C27H26F2N4 — CID 139336493

IUPACN-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCF)cc1
InChIInChI=1S/C27H26F2N4/c1-18-4-2-3-5-21(18)27-26(29)25-22-16-31-32-23(22)10-11-24(25)33(27)17-20-8-6-19(7-9-20)12-14-30-15-13-28/h2-11,16,30H,12-15,17H2,1H3,(H,31,32)
InChIKeyHUDGWUHBHOFTDX-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.78
Rot. Bonds8

About N-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine

N-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine (PubChem CID 139336493) has the molecular formula C27H26F2N4 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
PubChem CID139336493
Molecular FormulaC27H26F2N4
Molecular Weight444.53 g/mol
Exact Mass444.21
IUPAC NameN-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCF)cc1
InChIInChI=1S/C27H26F2N4/c1-18-4-2-3-5-21(18)27-26(29)25-22-16-31-32-23(22)10-11-24(25)33(27)17-20-8-6-19(7-9-20)12-14-30-15-13-28/h2-11,16,30H,12-15,17H2,1H3,(H,31,32)
InChIKeyHUDGWUHBHOFTDX-UHFFFAOYSA-N
XLogP5.78
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
The IUPAC name of N-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine (CID 139336493) is N-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine.
What is the SMILES notation for N-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
The canonical SMILES for N-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine is Cc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCF)cc1.
What is the InChIKey of N-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
The InChIKey is HUDGWUHBHOFTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4/c1-18-4-2-3-5-21(18)27-26(29)25-22-16-31-32-23(22)10-11-24(25)33(27)17-20-8-6-19(7-9-20)12-14-30-15-13-28/h2-11,16,30H,12-15,17H2,1H3,(H,31,32).
What are the key properties of N-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
N-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine has a molecular weight of 444.53 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine is sourced from PubChem (CID 139336493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).