N-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide

C45H39F2N5O3 — CID 67983110

IUPACN-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(C(=O)NN4CCCC(CO)(Oc5cc(F)ccc5F)C4)cc23)ccn1
InChIInChI=1S/C45H39F2N5O3/c1-31-26-32(22-24-48-31)42-38-27-33(43(54)50-51-25-11-23-44(29-51,30-53)55-41-28-37(46)19-20-39(41)47)18-21-40(38)52(49-42)45(34-12-5-2-6-13-34,35-14-7-3-8-15-35)36-16-9-4-10-17-36/h2-10,12-22,24,26-28,53H,11,23,25,29-30H2,1H3,(H,50,54)
InChIKeyNQUQTZTZPSKDRC-UHFFFAOYSA-N
MW735.84 g/mol
LogP8.08
Rot. Bonds10

About N-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide

N-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide (PubChem CID 67983110) has the molecular formula C45H39F2N5O3 and a molecular weight of 735.84 g/mol. Its IUPAC name is N-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide
PubChem CID67983110
Molecular FormulaC45H39F2N5O3
Molecular Weight735.84 g/mol
Exact Mass735.30
IUPAC NameN-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(C(=O)NN4CCCC(CO)(Oc5cc(F)ccc5F)C4)cc23)ccn1
InChIInChI=1S/C45H39F2N5O3/c1-31-26-32(22-24-48-31)42-38-27-33(43(54)50-51-25-11-23-44(29-51,30-53)55-41-28-37(46)19-20-39(41)47)18-21-40(38)52(49-42)45(34-12-5-2-6-13-34,35-14-7-3-8-15-35)36-16-9-4-10-17-36/h2-10,12-22,24,26-28,53H,11,23,25,29-30H2,1H3,(H,50,54)
InChIKeyNQUQTZTZPSKDRC-UHFFFAOYSA-N
XLogP8.08
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.84
LogP ≤ 58.08
H-Bond Donors ≤ 52
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 N-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide?
The IUPAC name of N-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide (CID 67983110) is N-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide.
What is the SMILES notation for N-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide?
The canonical SMILES for N-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide is Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(C(=O)NN4CCCC(CO)(Oc5cc(F)ccc5F)C4)cc23)ccn1.
What is the InChIKey of N-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide?
The InChIKey is NQUQTZTZPSKDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39F2N5O3/c1-31-26-32(22-24-48-31)42-38-27-33(43(54)50-51-25-11-23-44(29-51,30-53)55-41-28-37(46)19-20-39(41)47)18-21-40(38)52(49-42)45(34-12-5-2-6-13-34,35-14-7-3-8-15-35)36-16-9-4-10-17-36/h2-10,12-22,24,26-28,53H,11,23,25,29-30H2,1H3,(H,50,54).
What are the key properties of N-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide?
N-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide has a molecular weight of 735.84 g/mol, XLogP of 8.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide is sourced from PubChem (CID 67983110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).