N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide

C39H35FN4O2 — CID 86614438

IUPACN-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide
SMILESCC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCNC1
InChIInChI=1S/C39H35FN4O2/c1-27(45)38(23-24-41-26-38)37(46)42-33-21-22-35-34(25-33)36(28-17-19-32(40)20-18-28)43-44(35)39(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-22,25,27,41,45H,23-24,26H2,1H3,(H,42,46)
InChIKeyNRYSLFVVRLFDEQ-UHFFFAOYSA-N
MW610.73 g/mol
LogP6.98
Rot. Bonds8

About N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide

N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide (PubChem CID 86614438) has the molecular formula C39H35FN4O2 and a molecular weight of 610.73 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide
PubChem CID86614438
Molecular FormulaC39H35FN4O2
Molecular Weight610.73 g/mol
Exact Mass610.27
IUPAC NameN-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide
SMILESCC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCNC1
InChIInChI=1S/C39H35FN4O2/c1-27(45)38(23-24-41-26-38)37(46)42-33-21-22-35-34(25-33)36(28-17-19-32(40)20-18-28)43-44(35)39(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-22,25,27,41,45H,23-24,26H2,1H3,(H,42,46)
InChIKeyNRYSLFVVRLFDEQ-UHFFFAOYSA-N
XLogP6.98
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide (CID 86614438) is N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide is CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCNC1.
What is the InChIKey of N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide?
The InChIKey is NRYSLFVVRLFDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FN4O2/c1-27(45)38(23-24-41-26-38)37(46)42-33-21-22-35-34(25-33)36(28-17-19-32(40)20-18-28)43-44(35)39(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-22,25,27,41,45H,23-24,26H2,1H3,(H,42,46).
What are the key properties of N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide?
N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide has a molecular weight of 610.73 g/mol, XLogP of 6.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 86614438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).