3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide

C29H28ClFN10O — CID 24830233

IUPAC3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2ccc(CN3CCCC3)c(F)c2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C29H28ClFN10O/c1-17(28-38-37-25-10-9-24(39-41(25)28)35-21-6-4-5-20(30)14-21)34-29(42)26-27(32)33-15-23(36-26)18-7-8-19(22(31)13-18)16-40-11-2-3-12-40/h4-10,13-15,17H,2-3,11-12,16H2,1H3,(H2,32,33)(H,34,42)(H,35,39)/t17-/m1/s1
InChIKeyMUICGTKMOZMQOG-QGZVFWFLSA-N
MW587.06 g/mol
LogP4.79
Rot. Bonds8

About 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide

3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide (PubChem CID 24830233) has the molecular formula C29H28ClFN10O and a molecular weight of 587.06 g/mol. Its IUPAC name is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide
PubChem CID24830233
Molecular FormulaC29H28ClFN10O
Molecular Weight587.06 g/mol
Exact Mass586.21
IUPAC Name3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2ccc(CN3CCCC3)c(F)c2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C29H28ClFN10O/c1-17(28-38-37-25-10-9-24(39-41(25)28)35-21-6-4-5-20(30)14-21)34-29(42)26-27(32)33-15-23(36-26)18-7-8-19(22(31)13-18)16-40-11-2-3-12-40/h4-10,13-15,17H,2-3,11-12,16H2,1H3,(H2,32,33)(H,34,42)(H,35,39)/t17-/m1/s1
InChIKeyMUICGTKMOZMQOG-QGZVFWFLSA-N
XLogP4.79
TPSA139.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.06
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide 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-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide (CID 24830233) is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nc(-c2ccc(CN3CCCC3)c(F)c2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12.
What is the InChIKey of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is MUICGTKMOZMQOG-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H28ClFN10O/c1-17(28-38-37-25-10-9-24(39-41(25)28)35-21-6-4-5-20(30)14-21)34-29(42)26-27(32)33-15-23(36-26)18-7-8-19(22(31)13-18)16-40-11-2-3-12-40/h4-10,13-15,17H,2-3,11-12,16H2,1H3,(H2,32,33)(H,34,42)(H,35,39)/t17-/m1/s1.
What are the key properties of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide?
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 587.06 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24830233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).