(E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

C22H21F2N5O — CID 126568404

IUPAC(E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CC(F)(F)C3)cc2)cn1
InChIInChI=1S/C22H21F2N5O/c1-28-13-18(11-26-28)20-8-9-25-10-17(20)4-7-21(30)27-19-5-2-16(3-6-19)12-29-14-22(23,24)15-29/h2-11,13H,12,14-15H2,1H3,(H,27,30)/b7-4+
InChIKeyXEKMGJCVLWWIGJ-QPJJXVBHSA-N
MW409.44 g/mol
LogP3.58
Rot. Bonds6

About (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

(E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 126568404) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
PubChem CID126568404
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name(E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CC(F)(F)C3)cc2)cn1
InChIInChI=1S/C22H21F2N5O/c1-28-13-18(11-26-28)20-8-9-25-10-17(20)4-7-21(30)27-19-5-2-16(3-6-19)12-29-14-22(23,24)15-29/h2-11,13H,12,14-15H2,1H3,(H,27,30)/b7-4+
InChIKeyXEKMGJCVLWWIGJ-QPJJXVBHSA-N
XLogP3.58
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (CID 126568404) is (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CC(F)(F)C3)cc2)cn1.
What is the InChIKey of (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is XEKMGJCVLWWIGJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-28-13-18(11-26-28)20-8-9-25-10-17(20)4-7-21(30)27-19-5-2-16(3-6-19)12-29-14-22(23,24)15-29/h2-11,13H,12,14-15H2,1H3,(H,27,30)/b7-4+.
What are the key properties of (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
(E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 409.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 126568404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).