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

C20H20FN4O2Tl — CID 154553866

IUPAC[3-(4-fluorophenyl)-5-[[3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]indazol-1-yl]thallium
SMILESCC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3[Tl])CCNC1
InChIInChI=1S/C20H21FN4O2.Tl/c1-12(26)20(8-9-22-11-20)19(27)23-15-6-7-17-16(10-15)18(25-24-17)13-2-4-14(21)5-3-13;/h2-7,10,12,22,26H,8-9,11H2,1H3,(H2,23,24,25,27);/q;+1/p-1
InChIKeyDEDQTHSNHURDRR-UHFFFAOYSA-M
MW571.79 g/mol
LogP2.07
Rot. Bonds4

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

[3-(4-fluorophenyl)-5-[[3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]indazol-1-yl]thallium (PubChem CID 154553866) has the molecular formula C20H20FN4O2Tl and a molecular weight of 571.79 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-5-[[3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]indazol-1-yl]thallium.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-5-[[3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]indazol-1-yl]thallium
PubChem CID154553866
Molecular FormulaC20H20FN4O2Tl
Molecular Weight571.79 g/mol
Exact Mass572.13
IUPAC Name[3-(4-fluorophenyl)-5-[[3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]indazol-1-yl]thallium
SMILESCC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3[Tl])CCNC1
InChIInChI=1S/C20H21FN4O2.Tl/c1-12(26)20(8-9-22-11-20)19(27)23-15-6-7-17-16(10-15)18(25-24-17)13-2-4-14(21)5-3-13;/h2-7,10,12,22,26H,8-9,11H2,1H3,(H2,23,24,25,27);/q;+1/p-1
InChIKeyDEDQTHSNHURDRR-UHFFFAOYSA-M
XLogP2.07
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.79
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-5-[[3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]indazol-1-yl]thallium?
The IUPAC name of [3-(4-fluorophenyl)-5-[[3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]indazol-1-yl]thallium (CID 154553866) is [3-(4-fluorophenyl)-5-[[3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]indazol-1-yl]thallium.
What is the SMILES notation for [3-(4-fluorophenyl)-5-[[3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]indazol-1-yl]thallium?
The canonical SMILES for [3-(4-fluorophenyl)-5-[[3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]indazol-1-yl]thallium is CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3[Tl])CCNC1.
What is the InChIKey of [3-(4-fluorophenyl)-5-[[3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]indazol-1-yl]thallium?
The InChIKey is DEDQTHSNHURDRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21FN4O2.Tl/c1-12(26)20(8-9-22-11-20)19(27)23-15-6-7-17-16(10-15)18(25-24-17)13-2-4-14(21)5-3-13;/h2-7,10,12,22,26H,8-9,11H2,1H3,(H2,23,24,25,27);/q;+1/p-1.
What are the key properties of [3-(4-fluorophenyl)-5-[[3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]indazol-1-yl]thallium?
[3-(4-fluorophenyl)-5-[[3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]indazol-1-yl]thallium has a molecular weight of 571.79 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-5-[[3-(1-hydroxyethyl)pyrrolidine-3-carbonyl]amino]indazol-1-yl]thallium is sourced from PubChem (CID 154553866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).