N-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide

C22H24F2N8O2 — CID 175982761

IUPACN-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide
SMILES[2H]c1cc(-c2ccc3nnn(CC(F)F)c3c2)c2c(OC)n/c(=N\C3CC(C)(NC(C)=O)C3)[nH]n12
InChIInChI=1S/C22H24F2N8O2/c1-12(33)27-22(2)9-14(10-22)25-21-26-20(34-3)19-15(6-7-31(19)29-21)13-4-5-16-17(8-13)32(30-28-16)11-18(23)24/h4-8,14,18H,9-11H2,1-3H3,(H,25,29)(H,27,33)/i7D
InChIKeyZFEKYHIITDFSFQ-WHRKIXHSSA-N
MW471.49 g/mol
LogP2.31
Rot. Bonds6

About N-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide

N-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide (PubChem CID 175982761) has the molecular formula C22H24F2N8O2 and a molecular weight of 471.49 g/mol. Its IUPAC name is N-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide.

Molecular Properties

Compound NameN-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide
PubChem CID175982761
Molecular FormulaC22H24F2N8O2
Molecular Weight471.49 g/mol
Exact Mass471.21
IUPAC NameN-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide
SMILES[2H]c1cc(-c2ccc3nnn(CC(F)F)c3c2)c2c(OC)n/c(=N\C3CC(C)(NC(C)=O)C3)[nH]n12
InChIInChI=1S/C22H24F2N8O2/c1-12(33)27-22(2)9-14(10-22)25-21-26-20(34-3)19-15(6-7-31(19)29-21)13-4-5-16-17(8-13)32(30-28-16)11-18(23)24/h4-8,14,18H,9-11H2,1-3H3,(H,25,29)(H,27,33)/i7D
InChIKeyZFEKYHIITDFSFQ-WHRKIXHSSA-N
XLogP2.31
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide with MolForge

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Related Compounds

N-[3-[[7-deuterio-4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide
CID 175982753
N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 174160029
1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide
CID 174159941
N-[3-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 174159997
N-[3-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 171034168
N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 171034162
1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one
CID 170642223
3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one
CID 174202903
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170641945
(1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol
CID 174066393
2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol
CID 170642539
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642555

Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide?
The IUPAC name of N-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide (CID 175982761) is N-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide.
What is the SMILES notation for N-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide?
The canonical SMILES for N-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide is [2H]c1cc(-c2ccc3nnn(CC(F)F)c3c2)c2c(OC)n/c(=N\C3CC(C)(NC(C)=O)C3)[nH]n12.
What is the InChIKey of N-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide?
The InChIKey is ZFEKYHIITDFSFQ-WHRKIXHSSA-N. The full InChI is InChI=1S/C22H24F2N8O2/c1-12(33)27-22(2)9-14(10-22)25-21-26-20(34-3)19-15(6-7-31(19)29-21)13-4-5-16-17(8-13)32(30-28-16)11-18(23)24/h4-8,14,18H,9-11H2,1-3H3,(H,25,29)(H,27,33)/i7D.
What are the key properties of N-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide?
N-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide has a molecular weight of 471.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-deuterio-5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylcyclobutyl]acetamide is sourced from PubChem (CID 175982761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).