3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole

C38H34F2N4O — CID 90400827

IUPAC3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole
SMILESCC(C)Oc1ccc2c(c1)c(-c1ccnc(N3CCC(F)(F)C3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H34F2N4O/c1-27(2)45-32-18-19-34-33(25-32)36(28-20-22-41-35(24-28)43-23-21-37(39,40)26-43)42-44(34)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-20,22,24-25,27H,21,23,26H2,1-2H3
InChIKeyLPTDDEYUKMRYTN-UHFFFAOYSA-N
MW600.71 g/mol
LogP8.57
Rot. Bonds8

About 3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole

3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole (PubChem CID 90400827) has the molecular formula C38H34F2N4O and a molecular weight of 600.71 g/mol. Its IUPAC name is 3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole.

Molecular Properties

Compound Name3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole
PubChem CID90400827
Molecular FormulaC38H34F2N4O
Molecular Weight600.71 g/mol
Exact Mass600.27
IUPAC Name3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole
SMILESCC(C)Oc1ccc2c(c1)c(-c1ccnc(N3CCC(F)(F)C3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H34F2N4O/c1-27(2)45-32-18-19-34-33(25-32)36(28-20-22-41-35(24-28)43-23-21-37(39,40)26-43)42-44(34)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-20,22,24-25,27H,21,23,26H2,1-2H3
InChIKeyLPTDDEYUKMRYTN-UHFFFAOYSA-N
XLogP8.57
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 58.57
H-Bond Donors ≤ 50
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 3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole?
The IUPAC name of 3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole (CID 90400827) is 3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole.
What is the SMILES notation for 3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole?
The canonical SMILES for 3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole is CC(C)Oc1ccc2c(c1)c(-c1ccnc(N3CCC(F)(F)C3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole?
The InChIKey is LPTDDEYUKMRYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F2N4O/c1-27(2)45-32-18-19-34-33(25-32)36(28-20-22-41-35(24-28)43-23-21-37(39,40)26-43)42-44(34)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-20,22,24-25,27H,21,23,26H2,1-2H3.
What are the key properties of 3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole?
3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole has a molecular weight of 600.71 g/mol, XLogP of 8.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole is sourced from PubChem (CID 90400827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).