6-bromo-4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

C45H43BrF2N16O3 — CID 159247095

About 6-bromo-4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

6-bromo-4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 159247095) has the molecular formula C45H43BrF2N16O3 and a molecular weight of 973.85 g/mol. Its IUPAC name is 6-bromo-4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 159247095
• Molecular Formula: C45H43BrF2N16O3
• Molecular Weight: 973.85 g/mol
• Exact Mass: 972.29
• IUPAC Name: 6-bromo-4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: CC[C@H]1CN(c2ccc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(=O)n(C(F)F)c3)cc12.CC[C@H]1CN(c2ncc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
• InChI: InChI=1S/C26H24F2N8O2.C19H19BrN8O/c1-2-16-11-34(22-5-3-15(8-29)9-31-22)14-20(16)33-24-19(25(30)38)10-32-36-13-18(7-21(24)36)17-4-6-23(37)35(12-17)26(27)28;1-2-12-8-27(19-23-5-11(4-21)6-24-19)10-15(12)26-17-14(18(22)29)7-25-28-9-13(20)3-16(17)28/h3-7,9-10,12-13,16,20,26,33H,2,11,14H2,1H3,(H2,30,38);3,5-7,9,12,15,26H,2,8,10H2,1H3,(H2,22,29)/t16-,20+;12-,15+/m00/s1
• InChIKey: KUUXIMIOMCRUIS-XZICOKKWSA-N
• XLogP: 5.43
• TPSA: 259.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.85
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-bromo-4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 159247095) is 6-bromo-4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-bromo-4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-bromo-4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is CC[C@H]1CN(c2ccc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(=O)n(C(F)F)c3)cc12.CC[C@H]1CN(c2ncc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.

What is the InChIKey of 6-bromo-4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is KUUXIMIOMCRUIS-XZICOKKWSA-N. The full InChI is InChI=1S/C26H24F2N8O2.C19H19BrN8O/c1-2-16-11-34(22-5-3-15(8-29)9-31-22)14-20(16)33-24-19(25(30)38)10-32-36-13-18(7-21(24)36)17-4-6-23(37)35(12-17)26(27)28;1-2-12-8-27(19-23-5-11(4-21)6-24-19)10-15(12)26-17-14(18(22)29)7-25-28-9-13(20)3-16(17)28/h3-7,9-10,12-13,16,20,26,33H,2,11,14H2,1H3,(H2,30,38);3,5-7,9,12,15,26H,2,8,10H2,1H3,(H2,22,29)/t16-,20+;12-,15+/m00/s1.

What are the key properties of 6-bromo-4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?

6-bromo-4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 973.85 g/mol, XLogP of 5.43, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 159247095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).