[5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium

C27H26FN4O2Tl — CID 154553865

IUPAC[5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium
SMILESCC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3[Tl])CCN(Cc2ccccc2)C1
InChIInChI=1S/C27H27FN4O2.Tl/c1-18(33)27(13-14-32(17-27)16-19-5-3-2-4-6-19)26(34)29-22-11-12-24-23(15-22)25(31-30-24)20-7-9-21(28)10-8-20;/h2-12,15,18,33H,13-14,16-17H2,1H3,(H2,29,30,31,34);/q;+1/p-1
InChIKeyMSLKIIXMRFKNAO-UHFFFAOYSA-M
MW661.91 g/mol
LogP3.99
Rot. Bonds6

About [5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium

[5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium (PubChem CID 154553865) has the molecular formula C27H26FN4O2Tl and a molecular weight of 661.91 g/mol. Its IUPAC name is [5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium.

Molecular Properties

Compound Name[5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium
PubChem CID154553865
Molecular FormulaC27H26FN4O2Tl
Molecular Weight661.91 g/mol
Exact Mass662.18
IUPAC Name[5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium
SMILESCC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3[Tl])CCN(Cc2ccccc2)C1
InChIInChI=1S/C27H27FN4O2.Tl/c1-18(33)27(13-14-32(17-27)16-19-5-3-2-4-6-19)26(34)29-22-11-12-24-23(15-22)25(31-30-24)20-7-9-21(28)10-8-20;/h2-12,15,18,33H,13-14,16-17H2,1H3,(H2,29,30,31,34);/q;+1/p-1
InChIKeyMSLKIIXMRFKNAO-UHFFFAOYSA-M
XLogP3.99
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.91
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium?
The IUPAC name of [5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium (CID 154553865) is [5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium.
What is the SMILES notation for [5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium?
The canonical SMILES for [5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium is CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3[Tl])CCN(Cc2ccccc2)C1.
What is the InChIKey of [5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium?
The InChIKey is MSLKIIXMRFKNAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27FN4O2.Tl/c1-18(33)27(13-14-32(17-27)16-19-5-3-2-4-6-19)26(34)29-22-11-12-24-23(15-22)25(31-30-24)20-7-9-21(28)10-8-20;/h2-12,15,18,33H,13-14,16-17H2,1H3,(H2,29,30,31,34);/q;+1/p-1.
What are the key properties of [5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium?
[5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium has a molecular weight of 661.91 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1-benzyl-3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)indazol-1-yl]thallium is sourced from PubChem (CID 154553865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).