5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

C29H30F2N6O2 — CID 154658559

IUPAC5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(OCCN2CCCCC2)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3cc(F)ccc3F)n2)c1
InChIInChI=1S/C29H30F2N6O2/c1-19-5-7-23(39-14-13-37-11-3-2-4-12-37)18-24(19)20-9-10-32-26(16-20)34-29(38)28-33-27(35-36-28)17-21-15-22(30)6-8-25(21)31/h5-10,15-16,18H,2-4,11-14,17H2,1H3,(H,32,34,38)(H,33,35,36)
InChIKeyYFRBTVCZCXUGIS-UHFFFAOYSA-N
MW532.60 g/mol
LogP5.16
Rot. Bonds9

About 5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658559) has the molecular formula C29H30F2N6O2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID154658559
Molecular FormulaC29H30F2N6O2
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC Name5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(OCCN2CCCCC2)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3cc(F)ccc3F)n2)c1
InChIInChI=1S/C29H30F2N6O2/c1-19-5-7-23(39-14-13-37-11-3-2-4-12-37)18-24(19)20-9-10-32-26(16-20)34-29(38)28-33-27(35-36-28)17-21-15-22(30)6-8-25(21)31/h5-10,15-16,18H,2-4,11-14,17H2,1H3,(H,32,34,38)(H,33,35,36)
InChIKeyYFRBTVCZCXUGIS-UHFFFAOYSA-N
XLogP5.16
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (CID 154658559) is 5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(OCCN2CCCCC2)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3cc(F)ccc3F)n2)c1.
What is the InChIKey of 5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is YFRBTVCZCXUGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O2/c1-19-5-7-23(39-14-13-37-11-3-2-4-12-37)18-24(19)20-9-10-32-26(16-20)34-29(38)28-33-27(35-36-28)17-21-15-22(30)6-8-25(21)31/h5-10,15-16,18H,2-4,11-14,17H2,1H3,(H,32,34,38)(H,33,35,36).
What are the key properties of 5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).