4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide

C20H23N5O3S — CID 91937353

IUPAC4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1
InChIInChI=1S/C20H23N5O3S/c1-29(27,28)24-9-5-8-16(13-24)23-19-17(20(21)26)11-22-25-12-15(10-18(19)25)14-6-3-2-4-7-14/h2-4,6-7,10-12,16,23H,5,8-9,13H2,1H3,(H2,21,26)/t16-/m0/s1
InChIKeyPTXSOYBQBILJRJ-INIZCTEOSA-N
MW413.50 g/mol
LogP1.94
Rot. Bonds5

About 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937353) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID91937353
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1
InChIInChI=1S/C20H23N5O3S/c1-29(27,28)24-9-5-8-16(13-24)23-19-17(20(21)26)11-22-25-12-15(10-18(19)25)14-6-3-2-4-7-14/h2-4,6-7,10-12,16,23H,5,8-9,13H2,1H3,(H2,21,26)/t16-/m0/s1
InChIKeyPTXSOYBQBILJRJ-INIZCTEOSA-N
XLogP1.94
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-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 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937353) is 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide is CS(=O)(=O)N1CCC[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1.
What is the InChIKey of 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is PTXSOYBQBILJRJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-29(27,28)24-9-5-8-16(13-24)23-19-17(20(21)26)11-22-25-12-15(10-18(19)25)14-6-3-2-4-7-14/h2-4,6-7,10-12,16,23H,5,8-9,13H2,1H3,(H2,21,26)/t16-/m0/s1.
What are the key properties of 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).