3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile

C23H23ClN10O — CID 123623911

IUPAC3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile
SMILES[C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN5C[C@H](O)C[C@@H]5C4)c3Cl)nn12
InChIInChI=1S/C23H23ClN10O/c1-26-19-10-27-22-21(28-14-2-3-14)30-23(31-34(19)22)29-17-6-13(9-25)7-18(20(17)24)33-5-4-32-12-16(35)8-15(32)11-33/h6-7,10,14-16,35H,2-5,8,11-12H2,(H2,28,29,30,31)/t15-,16-/m1/s1
InChIKeyYCLDQBQVLBYLMT-HZPDHXFCSA-N
MW490.96 g/mol
LogP2.77
Rot. Bonds5

About 3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile

3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile (PubChem CID 123623911) has the molecular formula C23H23ClN10O and a molecular weight of 490.96 g/mol. Its IUPAC name is 3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile
PubChem CID123623911
Molecular FormulaC23H23ClN10O
Molecular Weight490.96 g/mol
Exact Mass490.17
IUPAC Name3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile
SMILES[C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN5C[C@H](O)C[C@@H]5C4)c3Cl)nn12
InChIInChI=1S/C23H23ClN10O/c1-26-19-10-27-22-21(28-14-2-3-14)30-23(31-34(19)22)29-17-6-13(9-25)7-18(20(17)24)33-5-4-32-12-16(35)8-15(32)11-33/h6-7,10,14-16,35H,2-5,8,11-12H2,(H2,28,29,30,31)/t15-,16-/m1/s1
InChIKeyYCLDQBQVLBYLMT-HZPDHXFCSA-N
XLogP2.77
TPSA122.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.96
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile 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

2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide
CID 123191821
4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[3-(2-hydroxyethyl)oxetan-3-yl]piperazin-1-yl]benzonitrile
CID 123649081
4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-[methyl-(1-methyl-5-oxopyrrolidin-3-yl)amino]piperidin-1-yl]benzonitrile
CID 123862369
4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxo-1,4-diazepan-1-yl)benzonitrile
CID 123209640
4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)benzonitrile
CID 123146784
4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]benzonitrile
CID 123879296
2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-oxopiperazin-1-yl]-N-methylacetamide
CID 123552254
4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(dimethylamino)methyl]benzonitrile
CID 123269446
4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile
CID 123152808
4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid
CID 130364242
4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]benzonitrile
CID 123682401
2-[2-chloro-5-cyano-3-[4-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 118253590

Frequently Asked Questions

What is the IUPAC name of 3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile (CID 123623911) is 3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN5C[C@H](O)C[C@@H]5C4)c3Cl)nn12.
What is the InChIKey of 3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile?
The InChIKey is YCLDQBQVLBYLMT-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H23ClN10O/c1-26-19-10-27-22-21(28-14-2-3-14)30-23(31-34(19)22)29-17-6-13(9-25)7-18(20(17)24)33-5-4-32-12-16(35)8-15(32)11-33/h6-7,10,14-16,35H,2-5,8,11-12H2,(H2,28,29,30,31)/t15-,16-/m1/s1.
What are the key properties of 3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile?
3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile has a molecular weight of 490.96 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 123623911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).