2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

C25H31FN6O3 — CID 86581025

IUPAC2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cc(-c2nc(-c3ccc(CCN4CCOCC4)cn3)nn2CC(=O)NC(C)C)ccc1F
InChIInChI=1S/C25H31FN6O3/c1-17(2)28-23(33)16-32-25(19-5-6-20(26)22(14-19)34-3)29-24(30-32)21-7-4-18(15-27-21)8-9-31-10-12-35-13-11-31/h4-7,14-15,17H,8-13,16H2,1-3H3,(H,28,33)
InChIKeyYLAWZVTWXQNJIU-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.55
Rot. Bonds9

About 2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 86581025) has the molecular formula C25H31FN6O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID86581025
Molecular FormulaC25H31FN6O3
Molecular Weight482.56 g/mol
Exact Mass482.24
IUPAC Name2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cc(-c2nc(-c3ccc(CCN4CCOCC4)cn3)nn2CC(=O)NC(C)C)ccc1F
InChIInChI=1S/C25H31FN6O3/c1-17(2)28-23(33)16-32-25(19-5-6-20(26)22(14-19)34-3)29-24(30-32)21-7-4-18(15-27-21)8-9-31-10-12-35-13-11-31/h4-7,14-15,17H,8-13,16H2,1-3H3,(H,28,33)
InChIKeyYLAWZVTWXQNJIU-UHFFFAOYSA-N
XLogP2.55
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-(2-morpholin-4-ylethyl)phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 86580546
1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one
CID 159971276
2-[3-[4-[2-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555507
2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
CID 56952501
2-[4-[4-[2-(diethylamino)ethyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)imidazol-1-yl]-N-propan-2-ylacetamide
CID 90370540
5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one
CID 161345670
5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 147891657
1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one
CID 159563805
N-[5-[2-[6-(2-fluorophenyl)-3-pyridinyl]acetyl]-2-methoxyphenyl]-2-morpholin-4-ylacetamide
CID 148797037
2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 59518979
1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile
CID 158540091
6-(4-fluorophenyl)-N-[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyridine-3-carboxamide
CID 90464932

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 86581025) is 2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cc(-c2nc(-c3ccc(CCN4CCOCC4)cn3)nn2CC(=O)NC(C)C)ccc1F.
What is the InChIKey of 2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is YLAWZVTWXQNJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O3/c1-17(2)28-23(33)16-32-25(19-5-6-20(26)22(14-19)34-3)29-24(30-32)21-7-4-18(15-27-21)8-9-31-10-12-35-13-11-31/h4-7,14-15,17H,8-13,16H2,1-3H3,(H,28,33).
What are the key properties of 2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 482.56 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 86581025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).