N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

C22H26F2N8O — CID 145153432

IUPACN-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESC=C(C)C1C[C@@]12CNCCN2c1ncc2ccc(C(=O)Nc3cn(C)nc3C(C)(F)F)n2n1
InChIInChI=1S/C22H26F2N8O/c1-13(2)15-9-22(15)12-25-7-8-31(22)20-26-10-14-5-6-17(32(14)29-20)19(33)27-16-11-30(4)28-18(16)21(3,23)24/h5-6,10-11,15,25H,1,7-9,12H2,2-4H3,(H,27,33)/t15?,22-/m1/s1
InChIKeyMZZVNJUTHMUZLV-ZZAPORBBSA-N
MW456.50 g/mol
LogP2.57
Rot. Bonds5

About N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 145153432) has the molecular formula C22H26F2N8O and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID145153432
Molecular FormulaC22H26F2N8O
Molecular Weight456.50 g/mol
Exact Mass456.22
IUPAC NameN-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESC=C(C)C1C[C@@]12CNCCN2c1ncc2ccc(C(=O)Nc3cn(C)nc3C(C)(F)F)n2n1
InChIInChI=1S/C22H26F2N8O/c1-13(2)15-9-22(15)12-25-7-8-31(22)20-26-10-14-5-6-17(32(14)29-20)19(33)27-16-11-30(4)28-18(16)21(3,23)24/h5-6,10-11,15,25H,1,7-9,12H2,2-4H3,(H,27,33)/t15?,22-/m1/s1
InChIKeyMZZVNJUTHMUZLV-ZZAPORBBSA-N
XLogP2.57
TPSA92.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide 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-(3-chloro-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1-fluoropropan-2-one
CID 145153385
2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263721
N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263714
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196171
2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262278
2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263736
N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263665
N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263612
N-(3-bromo-1-methylpyrazol-4-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541820
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262615
N-(3-bromo-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262275
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122515119

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 145153432) is N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is C=C(C)C1C[C@@]12CNCCN2c1ncc2ccc(C(=O)Nc3cn(C)nc3C(C)(F)F)n2n1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is MZZVNJUTHMUZLV-ZZAPORBBSA-N. The full InChI is InChI=1S/C22H26F2N8O/c1-13(2)15-9-22(15)12-25-7-8-31(22)20-26-10-14-5-6-17(32(14)29-20)19(33)27-16-11-30(4)28-18(16)21(3,23)24/h5-6,10-11,15,25H,1,7-9,12H2,2-4H3,(H,27,33)/t15?,22-/m1/s1.
What are the key properties of N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 145153432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).