3-amino-6-[1-[6-(3,3-difluoropyrrolidine-1-carbonyl)-2-[(1-ethynylcyclopropyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide

C26H29F2N7O3 — CID 126680756

About 3-amino-6-[1-[6-(3,3-difluoropyrrolidine-1-carbonyl)-2-[(1-ethynylcyclopropyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide

3-amino-6-[1-[6-(3,3-difluoropyrrolidine-1-carbonyl)-2-[(1-ethynylcyclopropyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 126680756) has the molecular formula C26H29F2N7O3 and a molecular weight of 525.56 g/mol. Its IUPAC name is 3-amino-6-[1-[6-(3,3-difluoropyrrolidine-1-carbonyl)-2-[(1-ethynylcyclopropyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-[1-[6-(3,3-difluoropyrrolidine-1-carbonyl)-2-[(1-ethynylcyclopropyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide
• PubChem CID: 126680756
• Molecular Formula: C26H29F2N7O3
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.23
• IUPAC Name: 3-amino-6-[1-[6-(3,3-difluoropyrrolidine-1-carbonyl)-2-[(1-ethynylcyclopropyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide
• SMILES: C#CC1(COc2nc(C(=O)N3CCC(F)(F)C3)cc(N3CCC(c4ccc(N)c(C(N)=O)n4)CC3)n2)CC1
• InChI: InChI=1S/C26H29F2N7O3/c1-2-25(7-8-25)15-38-24-32-19(23(37)35-12-9-26(27,28)14-35)13-20(33-24)34-10-5-16(6-11-34)18-4-3-17(29)21(31-18)22(30)36/h1,3-4,13,16H,5-12,14-15,29H2,(H2,30,36)
• InChIKey: ZWLYSQAOGWNYMQ-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 140.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[1-[6-(3,3-difluoropyrrolidine-1-carbonyl)-2-[(1-ethynylcyclopropyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide?

The IUPAC name of 3-amino-6-[1-[6-(3,3-difluoropyrrolidine-1-carbonyl)-2-[(1-ethynylcyclopropyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide (CID 126680756) is 3-amino-6-[1-[6-(3,3-difluoropyrrolidine-1-carbonyl)-2-[(1-ethynylcyclopropyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-6-[1-[6-(3,3-difluoropyrrolidine-1-carbonyl)-2-[(1-ethynylcyclopropyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-6-[1-[6-(3,3-difluoropyrrolidine-1-carbonyl)-2-[(1-ethynylcyclopropyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide is C#CC1(COc2nc(C(=O)N3CCC(F)(F)C3)cc(N3CCC(c4ccc(N)c(C(N)=O)n4)CC3)n2)CC1.

What is the InChIKey of 3-amino-6-[1-[6-(3,3-difluoropyrrolidine-1-carbonyl)-2-[(1-ethynylcyclopropyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide?

The InChIKey is ZWLYSQAOGWNYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O3/c1-2-25(7-8-25)15-38-24-32-19(23(37)35-12-9-26(27,28)14-35)13-20(33-24)34-10-5-16(6-11-34)18-4-3-17(29)21(31-18)22(30)36/h1,3-4,13,16H,5-12,14-15,29H2,(H2,30,36).

What are the key properties of 3-amino-6-[1-[6-(3,3-difluoropyrrolidine-1-carbonyl)-2-[(1-ethynylcyclopropyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide?

3-amino-6-[1-[6-(3,3-difluoropyrrolidine-1-carbonyl)-2-[(1-ethynylcyclopropyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 525.56 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[1-[6-(3,3-difluoropyrrolidine-1-carbonyl)-2-[(1-ethynylcyclopropyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 126680756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).