4-[[3-[[(Z)-4-(azetidin-1-yl)-2-fluorobut-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

C35H40FN9O3 — CID 164538988

About 4-[[3-[[(Z)-4-(azetidin-1-yl)-2-fluorobut-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-[[(Z)-4-(azetidin-1-yl)-2-fluorobut-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 164538988) has the molecular formula C35H40FN9O3 and a molecular weight of 653.76 g/mol. Its IUPAC name is 4-[[3-[[(Z)-4-(azetidin-1-yl)-2-fluorobut-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-[[(Z)-4-(azetidin-1-yl)-2-fluorobut-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: 164538988
• Molecular Formula: C35H40FN9O3
• Molecular Weight: 653.76 g/mol
• Exact Mass: 653.32
• IUPAC Name: 4-[[3-[[(Z)-4-(azetidin-1-yl)-2-fluorobut-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(NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1)/C(F)=C/CN1CCC1
• InChI: InChI=1S/C35H40FN9O3/c36-29(9-14-43-12-2-13-43)34(46)41-27-3-1-11-44(22-27)21-24-8-10-37-31(19-24)35(47)40-26-6-4-25(5-7-26)30-20-28-32(42-30)38-23-39-33(28)45-15-17-48-18-16-45/h4-10,19-20,23,27H,1-3,11-18,21-22H2,(H,40,47)(H,41,46)(H,38,39,42)/b29-9-
• InChIKey: XWZUTTCUBPLGAD-JNNAGZRYSA-N
• XLogP: 3.75
• TPSA: 131.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.76
LogP ≤ 5	3.75
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-[[(Z)-4-(azetidin-1-yl)-2-fluorobut-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-[[(Z)-4-(azetidin-1-yl)-2-fluorobut-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 164538988) is 4-[[3-[[(Z)-4-(azetidin-1-yl)-2-fluorobut-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-[[(Z)-4-(azetidin-1-yl)-2-fluorobut-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-[[(Z)-4-(azetidin-1-yl)-2-fluorobut-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(NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1)/C(F)=C/CN1CCC1.

What is the InChIKey of 4-[[3-[[(Z)-4-(azetidin-1-yl)-2-fluorobut-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 XWZUTTCUBPLGAD-JNNAGZRYSA-N. The full InChI is InChI=1S/C35H40FN9O3/c36-29(9-14-43-12-2-13-43)34(46)41-27-3-1-11-44(22-27)21-24-8-10-37-31(19-24)35(47)40-26-6-4-25(5-7-26)30-20-28-32(42-30)38-23-39-33(28)45-15-17-48-18-16-45/h4-10,19-20,23,27H,1-3,11-18,21-22H2,(H,40,47)(H,41,46)(H,38,39,42)/b29-9-.

What are the key properties of 4-[[3-[[(Z)-4-(azetidin-1-yl)-2-fluorobut-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-[[(Z)-4-(azetidin-1-yl)-2-fluorobut-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 653.76 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[(Z)-4-(azetidin-1-yl)-2-fluorobut-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 164538988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).