N-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

C28H26ClF2N5O3 — CID 175151082

IUPACN-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(OCCC3CCCOC3)ccc2F)c(Cl)cn1)c1n[nH]c(Cc2ccccc2F)n1
InChIInChI=1S/C28H26ClF2N5O3/c29-22-15-32-25(34-28(37)27-33-26(35-36-27)12-18-5-1-2-6-23(18)30)14-20(22)21-13-19(7-8-24(21)31)39-11-9-17-4-3-10-38-16-17/h1-2,5-8,13-15,17H,3-4,9-12,16H2,(H,32,34,37)(H,33,35,36)
InChIKeyZLQBMAMXNWMKPU-UHFFFAOYSA-N
MW554.00 g/mol
LogP5.84
Rot. Bonds9

About N-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

N-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 175151082) has the molecular formula C28H26ClF2N5O3 and a molecular weight of 554.00 g/mol. Its IUPAC name is N-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID175151082
Molecular FormulaC28H26ClF2N5O3
Molecular Weight554.00 g/mol
Exact Mass553.17
IUPAC NameN-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(OCCC3CCCOC3)ccc2F)c(Cl)cn1)c1n[nH]c(Cc2ccccc2F)n1
InChIInChI=1S/C28H26ClF2N5O3/c29-22-15-32-25(34-28(37)27-33-26(35-36-27)12-18-5-1-2-6-23(18)30)14-20(22)21-13-19(7-8-24(21)31)39-11-9-17-4-3-10-38-16-17/h1-2,5-8,13-15,17H,3-4,9-12,16H2,(H,32,34,37)(H,33,35,36)
InChIKeyZLQBMAMXNWMKPU-UHFFFAOYSA-N
XLogP5.84
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.00
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 175154796
N-[5-chloro-4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658748
N-[5-chloro-4-[5-(4-ethyl-4-hydroxyhexoxy)-2-fluorophenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 154658795
5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 175151125
5-(cyclohexylmethyl)-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 175359483
5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658654
N-[5-chloro-4-[5-(5-hydroxy-5-methylhexoxy)-2-methylphenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 154658594
5-benzyl-N-[6-[5-[2-(oxan-4-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 154659010
5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 154659051
N-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 154658627
N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 154659029
N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658950

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 175151082) is N-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is O=C(Nc1cc(-c2cc(OCCC3CCCOC3)ccc2F)c(Cl)cn1)c1n[nH]c(Cc2ccccc2F)n1.
What is the InChIKey of N-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is ZLQBMAMXNWMKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N5O3/c29-22-15-32-25(34-28(37)27-33-26(35-36-27)12-18-5-1-2-6-23(18)30)14-20(22)21-13-19(7-8-24(21)31)39-11-9-17-4-3-10-38-16-17/h1-2,5-8,13-15,17H,3-4,9-12,16H2,(H,32,34,37)(H,33,35,36).
What are the key properties of N-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
N-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 554.00 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175151082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).