N-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide

C47H43FN6O2 — CID 67996347

IUPACN-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide
SMILESCN(C)C(=O)C(c1ccccc1F)N1CCC[C@@H](NC(=O)c2ccc3c(c2)c(-c2ccncc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C47H43FN6O2/c1-52(2)46(56)44(39-22-12-13-23-41(39)48)53-30-14-21-38(32-53)50-45(55)34-24-25-42-40(31-34)43(33-26-28-49-29-27-33)51-54(42)47(35-15-6-3-7-16-35,36-17-8-4-9-18-36)37-19-10-5-11-20-37/h3-13,15-20,22-29,31,38,44H,14,21,30,32H2,1-2H3,(H,50,55)/t38-,44?/m1/s1
InChIKeyRJFWNMUSHQAMBG-FBOXOMFYSA-N
MW742.90 g/mol
LogP8.10
Rot. Bonds10

About N-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide

N-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide (PubChem CID 67996347) has the molecular formula C47H43FN6O2 and a molecular weight of 742.90 g/mol. Its IUPAC name is N-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide
PubChem CID67996347
Molecular FormulaC47H43FN6O2
Molecular Weight742.90 g/mol
Exact Mass742.34
IUPAC NameN-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide
SMILESCN(C)C(=O)C(c1ccccc1F)N1CCC[C@@H](NC(=O)c2ccc3c(c2)c(-c2ccncc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C47H43FN6O2/c1-52(2)46(56)44(39-22-12-13-23-41(39)48)53-30-14-21-38(32-53)50-45(55)34-24-25-42-40(31-34)43(33-26-28-49-29-27-33)51-54(42)47(35-15-6-3-7-16-35,36-17-8-4-9-18-36)37-19-10-5-11-20-37/h3-13,15-20,22-29,31,38,44H,14,21,30,32H2,1-2H3,(H,50,55)/t38-,44?/m1/s1
InChIKeyRJFWNMUSHQAMBG-FBOXOMFYSA-N
XLogP8.10
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.90
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide (CID 67996347) is N-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide is CN(C)C(=O)C(c1ccccc1F)N1CCC[C@@H](NC(=O)c2ccc3c(c2)c(-c2ccncc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of N-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide?
The InChIKey is RJFWNMUSHQAMBG-FBOXOMFYSA-N. The full InChI is InChI=1S/C47H43FN6O2/c1-52(2)46(56)44(39-22-12-13-23-41(39)48)53-30-14-21-38(32-53)50-45(55)34-24-25-42-40(31-34)43(33-26-28-49-29-27-33)51-54(42)47(35-15-6-3-7-16-35,36-17-8-4-9-18-36)37-19-10-5-11-20-37/h3-13,15-20,22-29,31,38,44H,14,21,30,32H2,1-2H3,(H,50,55)/t38-,44?/m1/s1.
What are the key properties of N-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide?
N-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide has a molecular weight of 742.90 g/mol, XLogP of 8.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide is sourced from PubChem (CID 67996347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).