(E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide

C28H27F2N5O5 — CID 162675406

About (E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide

(E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide (PubChem CID 162675406) has the molecular formula C28H27F2N5O5 and a molecular weight of 551.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide
• PubChem CID: 162675406
• Molecular Formula: C28H27F2N5O5
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.20
• IUPAC Name: (E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CC(F)(F)C2)cc1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C24H23F2N5O.C4H4O4/c25-24(26)15-30(16-24)13-17-1-4-20(5-2-17)29-23(32)8-3-18-11-27-10-9-22(18)19-12-28-31(14-19)21-6-7-21;5-3(6)1-2-4(7)8/h1-5,8-12,14,21H,6-7,13,15-16H2,(H,29,32);1-2H,(H,5,6)(H,7,8)/b8-3+;2-1+
• InChIKey: MTBISHWHCGCLEE-SDFJBDCESA-N
• XLogP: 4.09
• TPSA: 137.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide (CID 162675406) is (E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide is O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CC(F)(F)C2)cc1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide?

The InChIKey is MTBISHWHCGCLEE-SDFJBDCESA-N. The full InChI is InChI=1S/C24H23F2N5O.C4H4O4/c25-24(26)15-30(16-24)13-17-1-4-20(5-2-17)29-23(32)8-3-18-11-27-10-9-22(18)19-12-28-31(14-19)21-6-7-21;5-3(6)1-2-4(7)8/h1-5,8-12,14,21H,6-7,13,15-16H2,(H,29,32);1-2H,(H,5,6)(H,7,8)/b8-3+;2-1+.

What are the key properties of (E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide?

(E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 551.55 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162675406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).