6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C25H26ClN7O2 — CID 91937380

About 6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937380) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is 6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 91937380
• Molecular Formula: C25H26ClN7O2
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.18
• IUPAC Name: 6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: CC[C@H]1CN(C(=O)C2(C#N)CCC2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccnc(Cl)c3)cc12
• InChI: InChI=1S/C25H26ClN7O2/c1-2-15-11-32(24(35)25(14-27)5-3-6-25)13-19(15)31-22-18(23(28)34)10-30-33-12-17(8-20(22)33)16-4-7-29-21(26)9-16/h4,7-10,12,15,19,31H,2-3,5-6,11,13H2,1H3,(H2,28,34)/t15-,19+/m0/s1
• InChIKey: QNWORZWZMJZYJN-HNAYVOBHSA-N
• XLogP: 3.49
• TPSA: 129.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937380) is 6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is CC[C@H]1CN(C(=O)C2(C#N)CCC2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccnc(Cl)c3)cc12.

What is the InChIKey of 6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is QNWORZWZMJZYJN-HNAYVOBHSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-2-15-11-32(24(35)25(14-27)5-3-6-25)13-19(15)31-22-18(23(28)34)10-30-33-12-17(8-20(22)33)16-4-7-29-21(26)9-16/h4,7-10,12,15,19,31H,2-3,5-6,11,13H2,1H3,(H2,28,34)/t15-,19+/m0/s1.

What are the key properties of 6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).