methyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate

C21H21F3N6O4 — CID 146381517

IUPACmethyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1OCCCC(C)n1cnnc1-c1cccc(NC=O)n1
InChIInChI=1S/C21H21F3N6O4/c1-13(30-11-27-29-18(30)16-6-3-7-17(28-16)26-12-31)5-4-8-34-19-15(20(32)33-2)9-14(10-25-19)21(22,23)24/h3,6-7,9-13H,4-5,8H2,1-2H3,(H,26,28,31)
InChIKeyIHYPGNRHGHLDJK-UHFFFAOYSA-N
MW478.43 g/mol
LogP3.53
Rot. Bonds10

About methyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 146381517) has the molecular formula C21H21F3N6O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is methyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID146381517
Molecular FormulaC21H21F3N6O4
Molecular Weight478.43 g/mol
Exact Mass478.16
IUPAC Namemethyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1OCCCC(C)n1cnnc1-c1cccc(NC=O)n1
InChIInChI=1S/C21H21F3N6O4/c1-13(30-11-27-29-18(30)16-6-3-7-17(28-16)26-12-31)5-4-8-34-19-15(20(32)33-2)9-14(10-25-19)21(22,23)24/h3,6-7,9-13H,4-5,8H2,1-2H3,(H,26,28,31)
InChIKeyIHYPGNRHGHLDJK-UHFFFAOYSA-N
XLogP3.53
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ask1-IN-6
CID 153384510
2-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-yl]pyridine-3-carboxamide
CID 153384514
2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide
CID 153384518
US11897898, Example 4
CID 146396327
US11897898, Example 17
CID 146396364
2-ethoxy-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridine-3-carboxamide
CID 17456017
[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 72142817
US11897898, Example 41
CID 146396212
US11897898, Example 42
CID 146396217
US11897898, Example 9
CID 146396329
2-ethoxy-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide
CID 8892634
N-(cis-3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}cyclobutyl)-2-ethoxynicotinamide
CID 91765100

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 146381517) is methyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)cnc1OCCCC(C)n1cnnc1-c1cccc(NC=O)n1.
What is the InChIKey of methyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is IHYPGNRHGHLDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O4/c1-13(30-11-27-29-18(30)16-6-3-7-17(28-16)26-12-31)5-4-8-34-19-15(20(32)33-2)9-14(10-25-19)21(22,23)24/h3,6-7,9-13H,4-5,8H2,1-2H3,(H,26,28,31).
What are the key properties of methyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 478.43 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 146381517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).