N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide

C22H22FN7O2 — CID 135329549

IUPACN-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cnn(CC(C)C)c3)nn3cccc23)c1
InChIInChI=1S/C22H22FN7O2/c1-4-20(31)25-15-7-8-17(23)19(10-15)32-21-18-6-5-9-30(18)28-22(27-21)26-16-11-24-29(13-16)12-14(2)3/h4-11,13-14H,1,12H2,2-3H3,(H,25,31)(H,26,28)
InChIKeyOCFGXCQYQWVEPK-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.38
Rot. Bonds8

About N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide

N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 135329549) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID135329549
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC NameN-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cnn(CC(C)C)c3)nn3cccc23)c1
InChIInChI=1S/C22H22FN7O2/c1-4-20(31)25-15-7-8-17(23)19(10-15)32-21-18-6-5-9-30(18)28-22(27-21)26-16-11-24-29(13-16)12-14(2)3/h4-11,13-14H,1,12H2,2-3H3,(H,25,31)(H,26,28)
InChIKeyOCFGXCQYQWVEPK-UHFFFAOYSA-N
XLogP4.38
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide
CID 135329708
4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 175761069
N-[3-[2-(4-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
CID 135329617
N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
CID 162533579
N-[1-[5-fluoro-2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911694
N-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911826
N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide
CID 163280499
N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide
CID 71695662
N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281256
N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163280704
N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 163281077
N-[4-fluoro-3-[[5-imidazo[1,2-a]pyridin-7-yl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280966

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (CID 135329549) is N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cnn(CC(C)C)c3)nn3cccc23)c1.
What is the InChIKey of N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is OCFGXCQYQWVEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-4-20(31)25-15-7-8-17(23)19(10-15)32-21-18-6-5-9-30(18)28-22(27-21)26-16-11-24-29(13-16)12-14(2)3/h4-11,13-14H,1,12H2,2-3H3,(H,25,31)(H,26,28).
What are the key properties of N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 435.46 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 135329549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).