4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide

C24H22FN7O3 — CID 171617828

IUPAC4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide
SMILESC=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NCCF)c(OC)c2)cc1
InChIInChI=1S/C24H22FN7O3/c1-3-19(33)30-16-7-4-14(5-8-16)21-20(22-23(26)28-13-29-32(22)31-21)15-6-9-17(18(12-15)35-2)24(34)27-11-10-25/h3-9,12-13H,1,10-11H2,2H3,(H,27,34)(H,30,33)(H2,26,28,29)
InChIKeyGYGJSUNPQZTNGF-UHFFFAOYSA-N
MW475.48 g/mol
LogP2.87
Rot. Bonds8

About 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide

4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide (PubChem CID 171617828) has the molecular formula C24H22FN7O3 and a molecular weight of 475.48 g/mol. Its IUPAC name is 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide.

Molecular Properties

Compound Name4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide
PubChem CID171617828
Molecular FormulaC24H22FN7O3
Molecular Weight475.48 g/mol
Exact Mass475.18
IUPAC Name4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide
SMILESC=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NCCF)c(OC)c2)cc1
InChIInChI=1S/C24H22FN7O3/c1-3-19(33)30-16-7-4-14(5-8-16)21-20(22-23(26)28-13-29-32(22)31-21)15-6-9-17(18(12-15)35-2)24(34)27-11-10-25/h3-9,12-13H,1,10-11H2,2H3,(H,27,34)(H,30,33)(H2,26,28,29)
InChIKeyGYGJSUNPQZTNGF-UHFFFAOYSA-N
XLogP2.87
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate
CID 171617520
4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide
CID 171617755
N-[4-[4-amino-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171617450
4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide
CID 171617455
N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171617647
N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171853310
4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide
CID 175592546
4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 171617519
4-[4-amino-6-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide
CID 175592521
4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-methylpropyl)benzamide
CID 171853343
4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 171617522
N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171853203

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide?
The IUPAC name of 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide (CID 171617828) is 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide.
What is the SMILES notation for 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide?
The canonical SMILES for 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide is C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NCCF)c(OC)c2)cc1.
What is the InChIKey of 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide?
The InChIKey is GYGJSUNPQZTNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O3/c1-3-19(33)30-16-7-4-14(5-8-16)21-20(22-23(26)28-13-29-32(22)31-21)15-6-9-17(18(12-15)35-2)24(34)27-11-10-25/h3-9,12-13H,1,10-11H2,2H3,(H,27,34)(H,30,33)(H2,26,28,29).
What are the key properties of 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide?
4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide has a molecular weight of 475.48 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide is sourced from PubChem (CID 171617828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).