4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide

C22H31N7O3S — CID 91937378

About 4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937378) has the molecular formula C22H31N7O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 91937378
• Molecular Formula: C22H31N7O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.22
• IUPAC Name: 4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: CC[C@H]1CN(S(C)(=O)=O)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CC(C)C)c3)cc12
• InChI: InChI=1S/C22H31N7O3S/c1-5-15-11-28(33(4,31)32)13-19(15)26-21-18(22(23)30)8-25-29-12-16(6-20(21)29)17-7-24-27(10-17)9-14(2)3/h6-8,10,12,14-15,19,26H,5,9,11,13H2,1-4H3,(H2,23,30)/t15-,19+/m0/s1
• InChIKey: ZRDGJDGEEJEDPT-HNAYVOBHSA-N
• XLogP: 2.03
• TPSA: 127.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937378) is 4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide is CC[C@H]1CN(S(C)(=O)=O)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CC(C)C)c3)cc12.

What is the InChIKey of 4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is ZRDGJDGEEJEDPT-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H31N7O3S/c1-5-15-11-28(33(4,31)32)13-19(15)26-21-18(22(23)30)8-25-29-12-16(6-20(21)29)17-7-24-27(10-17)9-14(2)3/h6-8,10,12,14-15,19,26H,5,9,11,13H2,1-4H3,(H2,23,30)/t15-,19+/m0/s1.

What are the key properties of 4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?

4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).