4-[[3-[[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

C35H39F2N9O3 — CID 164539126

About 4-[[3-[[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

4-[[3-[[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (PubChem CID 164539126) has the molecular formula C35H39F2N9O3 and a molecular weight of 671.75 g/mol. Its IUPAC name is 4-[[3-[[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-[[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
• PubChem CID: 164539126
• Molecular Formula: C35H39F2N9O3
• Molecular Weight: 671.75 g/mol
• Exact Mass: 671.31
• IUPAC Name: 4-[[3-[[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
• SMILES: O=C(/C=C/CN1CC(F)(F)C1)NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C35H39F2N9O3/c36-35(37)21-45(22-35)12-2-4-31(47)41-27-3-1-11-44(20-27)19-24-9-10-38-30(17-24)34(48)42-26-7-5-25(6-8-26)29-18-28-32(43-29)39-23-40-33(28)46-13-15-49-16-14-46/h2,4-10,17-18,23,27H,1,3,11-16,19-22H2,(H,41,47)(H,42,48)(H,39,40,43)/b4-2+
• InChIKey: HSUZUMSLNITYFT-DUXPYHPUSA-N
• XLogP: 3.70
• TPSA: 131.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.75
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The IUPAC name of 4-[[3-[[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (CID 164539126) is 4-[[3-[[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[3-[[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[[3-[[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is O=C(/C=C/CN1CC(F)(F)C1)NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of 4-[[3-[[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The InChIKey is HSUZUMSLNITYFT-DUXPYHPUSA-N. The full InChI is InChI=1S/C35H39F2N9O3/c36-35(37)21-45(22-35)12-2-4-31(47)41-27-3-1-11-44(20-27)19-24-9-10-38-30(17-24)34(48)42-26-7-5-25(6-8-26)29-18-28-32(43-29)39-23-40-33(28)46-13-15-49-16-14-46/h2,4-10,17-18,23,27H,1,3,11-16,19-22H2,(H,41,47)(H,42,48)(H,39,40,43)/b4-2+.

What are the key properties of 4-[[3-[[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

4-[[3-[[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 671.75 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 164539126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).