(3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol

C37H35N5O2 — CID 169236495

IUPAC(3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol
SMILESCC(C)Oc1ccc2c(c1)c(-c1cnnc(N3CC[C@@H](O)C3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H35N5O2/c1-26(2)44-32-18-19-34-33(23-32)36(27-22-35(39-38-24-27)41-21-20-31(43)25-41)40-42(34)37(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-19,22-24,26,31,43H,20-21,25H2,1-2H3/t31-/m1/s1
InChIKeyVROBDTLAIFXVNI-WJOKGBTCSA-N
MW581.72 g/mol
LogP6.69
Rot. Bonds8

About (3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol

(3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol (PubChem CID 169236495) has the molecular formula C37H35N5O2 and a molecular weight of 581.72 g/mol. Its IUPAC name is (3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol
PubChem CID169236495
Molecular FormulaC37H35N5O2
Molecular Weight581.72 g/mol
Exact Mass581.28
IUPAC Name(3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol
SMILESCC(C)Oc1ccc2c(c1)c(-c1cnnc(N3CC[C@@H](O)C3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H35N5O2/c1-26(2)44-32-18-19-34-33(23-32)36(27-22-35(39-38-24-27)41-21-20-31(43)25-41)40-42(34)37(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-19,22-24,26,31,43H,20-21,25H2,1-2H3/t31-/m1/s1
InChIKeyVROBDTLAIFXVNI-WJOKGBTCSA-N
XLogP6.69
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol (CID 169236495) is (3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol is CC(C)Oc1ccc2c(c1)c(-c1cnnc(N3CC[C@@H](O)C3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol?
The InChIKey is VROBDTLAIFXVNI-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H35N5O2/c1-26(2)44-32-18-19-34-33(23-32)36(27-22-35(39-38-24-27)41-21-20-31(43)25-41)40-42(34)37(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-19,22-24,26,31,43H,20-21,25H2,1-2H3/t31-/m1/s1.
What are the key properties of (3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol?
(3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol has a molecular weight of 581.72 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-(5-propan-2-yloxy-1-tritylindazol-3-yl)pyridazin-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 169236495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).