3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C25H25ClFN5O3 — CID 170961185

IUPAC3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1OC1CNC[C@@H]1F
InChIInChI=1S/C25H25ClFN5O3/c1-12-4-14(26)6-15(22(12)35-18-8-28-7-16(18)27)21-17-5-13(10-32(17)30-11-29-21)9-31-23(33)19-20(24(31)34)25(19,2)3/h4-6,10-11,16,18-20,28H,7-9H2,1-3H3/t16-,18?,19?,20?/m0/s1
InChIKeyAVUQZFKDKOLOJE-OYPVPUJCSA-N
MW497.96 g/mol
LogP3.19
Rot. Bonds5

About 3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 170961185) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID170961185
Molecular FormulaC25H25ClFN5O3
Molecular Weight497.96 g/mol
Exact Mass497.16
IUPAC Name3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1OC1CNC[C@@H]1F
InChIInChI=1S/C25H25ClFN5O3/c1-12-4-14(26)6-15(22(12)35-18-8-28-7-16(18)27)21-17-5-13(10-32(17)30-11-29-21)9-31-23(33)19-20(24(31)34)25(19,2)3/h4-6,10-11,16,18-20,28H,7-9H2,1-3H3/t16-,18?,19?,20?/m0/s1
InChIKeyAVUQZFKDKOLOJE-OYPVPUJCSA-N
XLogP3.19
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 170961185) is 3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1OC1CNC[C@@H]1F.
What is the InChIKey of 3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is AVUQZFKDKOLOJE-OYPVPUJCSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c1-12-4-14(26)6-15(22(12)35-18-8-28-7-16(18)27)21-17-5-13(10-32(17)30-11-29-21)9-31-23(33)19-20(24(31)34)25(19,2)3/h4-6,10-11,16,18-20,28H,7-9H2,1-3H3/t16-,18?,19?,20?/m0/s1.
What are the key properties of 3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 497.96 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 170961185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).