1-butan-2-yl-6-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[3,2-c]pyridine-3-carboxamide

C30H41FN8O3 — CID 123776193

About 1-butan-2-yl-6-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[3,2-c]pyridine-3-carboxamide

1-butan-2-yl-6-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 123776193) has the molecular formula C30H41FN8O3 and a molecular weight of 580.71 g/mol. Its IUPAC name is 1-butan-2-yl-6-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-butan-2-yl-6-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[3,2-c]pyridine-3-carboxamide
• PubChem CID: 123776193
• Molecular Formula: C30H41FN8O3
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.33
• IUPAC Name: 1-butan-2-yl-6-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[3,2-c]pyridine-3-carboxamide
• SMILES: CCC(C)n1cc(C(=O)NC2CCN(C3COC3)CC2)c2cnc(Nc3ccnc(N4CCC(OC)C(F)C4)n3)cc21
• InChI: InChI=1S/C30H41FN8O3/c1-4-19(2)39-15-23(29(40)34-20-6-10-37(11-7-20)21-17-42-18-21)22-14-33-28(13-25(22)39)35-27-5-9-32-30(36-27)38-12-8-26(41-3)24(31)16-38/h5,9,13-15,19-21,24,26H,4,6-8,10-12,16-18H2,1-3H3,(H,34,40)(H,32,33,35,36)
• InChIKey: QTDODOVXUAFZSE-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-6-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[3,2-c]pyridine-3-carboxamide?

The IUPAC name of 1-butan-2-yl-6-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[3,2-c]pyridine-3-carboxamide (CID 123776193) is 1-butan-2-yl-6-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[3,2-c]pyridine-3-carboxamide.

What is the SMILES notation for 1-butan-2-yl-6-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[3,2-c]pyridine-3-carboxamide?

The canonical SMILES for 1-butan-2-yl-6-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[3,2-c]pyridine-3-carboxamide is CCC(C)n1cc(C(=O)NC2CCN(C3COC3)CC2)c2cnc(Nc3ccnc(N4CCC(OC)C(F)C4)n3)cc21.

What is the InChIKey of 1-butan-2-yl-6-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[3,2-c]pyridine-3-carboxamide?

The InChIKey is QTDODOVXUAFZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN8O3/c1-4-19(2)39-15-23(29(40)34-20-6-10-37(11-7-20)21-17-42-18-21)22-14-33-28(13-25(22)39)35-27-5-9-32-30(36-27)38-12-8-26(41-3)24(31)16-38/h5,9,13-15,19-21,24,26H,4,6-8,10-12,16-18H2,1-3H3,(H,34,40)(H,32,33,35,36).

What are the key properties of 1-butan-2-yl-6-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[3,2-c]pyridine-3-carboxamide?

1-butan-2-yl-6-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 580.71 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-6-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 123776193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).