N-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide

C24H23F2N7O2 — CID 135473412

IUPACN-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide
SMILESCc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)Nc5ccc(F)cc5F)C4)nc32)cc1
InChIInChI=1S/C24H23F2N7O2/c1-14-4-6-15(7-5-14)12-33-22-20(30-31-33)23(34)29-21(28-22)16-3-2-10-32(13-16)24(35)27-19-9-8-17(25)11-18(19)26/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,27,35)(H,28,29,34)
InChIKeyRCKTXSRXXJFEJW-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.56
Rot. Bonds4

About N-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide

N-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide (PubChem CID 135473412) has the molecular formula C24H23F2N7O2 and a molecular weight of 479.49 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide
PubChem CID135473412
Molecular FormulaC24H23F2N7O2
Molecular Weight479.49 g/mol
Exact Mass479.19
IUPAC NameN-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide
SMILESCc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)Nc5ccc(F)cc5F)C4)nc32)cc1
InChIInChI=1S/C24H23F2N7O2/c1-14-4-6-15(7-5-14)12-33-22-20(30-31-33)23(34)29-21(28-22)16-3-2-10-32(13-16)24(35)27-19-9-8-17(25)11-18(19)26/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,27,35)(H,28,29,34)
InChIKeyRCKTXSRXXJFEJW-UHFFFAOYSA-N
XLogP3.56
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide (CID 135473412) is N-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide is Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)Nc5ccc(F)cc5F)C4)nc32)cc1.
What is the InChIKey of N-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide?
The InChIKey is RCKTXSRXXJFEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O2/c1-14-4-6-15(7-5-14)12-33-22-20(30-31-33)23(34)29-21(28-22)16-3-2-10-32(13-16)24(35)27-19-9-8-17(25)11-18(19)26/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,27,35)(H,28,29,34).
What are the key properties of N-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide?
N-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide has a molecular weight of 479.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-3-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 135473412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).