4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C30H24ClFN8O — CID 163209183

About 4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 163209183) has the molecular formula C30H24ClFN8O and a molecular weight of 567.03 g/mol. Its IUPAC name is 4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 163209183
• Molecular Formula: C30H24ClFN8O
• Molecular Weight: 567.03 g/mol
• Exact Mass: 566.17
• IUPAC Name: 4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: Cn1cc(-c2cc(-c3ccc(N4C[C@H]5CN(C(=O)c6c(F)cccc6Cl)C[C@H]5C4)nc3)c3c(C#N)cnn3c2)cn1
• InChI: InChI=1S/C30H24ClFN8O/c1-37-12-21(11-35-37)19-7-24(29-20(8-33)10-36-40(29)17-19)18-5-6-27(34-9-18)38-13-22-15-39(16-23(22)14-38)30(41)28-25(31)3-2-4-26(28)32/h2-7,9-12,17,22-23H,13-16H2,1H3/t22-,23+
• InChIKey: WQFFFFBVQMEGFT-ZRZAMGCNSA-N
• XLogP: 4.67
• TPSA: 95.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.03
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 163209183) is 4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is Cn1cc(-c2cc(-c3ccc(N4C[C@H]5CN(C(=O)c6c(F)cccc6Cl)C[C@H]5C4)nc3)c3c(C#N)cnn3c2)cn1.

What is the InChIKey of 4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is WQFFFFBVQMEGFT-ZRZAMGCNSA-N. The full InChI is InChI=1S/C30H24ClFN8O/c1-37-12-21(11-35-37)19-7-24(29-20(8-33)10-36-40(29)17-19)18-5-6-27(34-9-18)38-13-22-15-39(16-23(22)14-38)30(41)28-25(31)3-2-4-26(28)32/h2-7,9-12,17,22-23H,13-16H2,1H3/t22-,23+.

What are the key properties of 4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 567.03 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(3aS,6aR)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 163209183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).