2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide

C22H28BrF2N5O3 — CID 163237810

IUPAC2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
SMILESCN/C=C(\C=C(\Br)C=O)C1CN(C(C)C(=O)Nc2ccc(OCC3CC3)nn2)CCC1(F)F
InChIInChI=1S/C22H28BrF2N5O3/c1-14(21(32)27-19-5-6-20(29-28-19)33-13-15-3-4-15)30-8-7-22(24,25)18(11-30)16(10-26-2)9-17(23)12-31/h5-6,9-10,12,14-15,18,26H,3-4,7-8,11,13H2,1-2H3,(H,27,28,32)/b16-10+,17-9+
InChIKeyNKVDFIAMPFMXJU-ZIFCOWSCSA-N
MW528.40 g/mol
LogP3.13
Rot. Bonds10

About 2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide

2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide (PubChem CID 163237810) has the molecular formula C22H28BrF2N5O3 and a molecular weight of 528.40 g/mol. Its IUPAC name is 2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide.

Molecular Properties

Compound Name2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
PubChem CID163237810
Molecular FormulaC22H28BrF2N5O3
Molecular Weight528.40 g/mol
Exact Mass527.13
IUPAC Name2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
SMILESCN/C=C(\C=C(\Br)C=O)C1CN(C(C)C(=O)Nc2ccc(OCC3CC3)nn2)CCC1(F)F
InChIInChI=1S/C22H28BrF2N5O3/c1-14(21(32)27-19-5-6-20(29-28-19)33-13-15-3-4-15)30-8-7-22(24,25)18(11-30)16(10-26-2)9-17(23)12-31/h5-6,9-10,12,14-15,18,26H,3-4,7-8,11,13H2,1-2H3,(H,27,28,32)/b16-10+,17-9+
InChIKeyNKVDFIAMPFMXJU-ZIFCOWSCSA-N
XLogP3.13
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
The IUPAC name of 2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide (CID 163237810) is 2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide.
What is the SMILES notation for 2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
The canonical SMILES for 2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide is CN/C=C(\C=C(\Br)C=O)C1CN(C(C)C(=O)Nc2ccc(OCC3CC3)nn2)CCC1(F)F.
What is the InChIKey of 2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
The InChIKey is NKVDFIAMPFMXJU-ZIFCOWSCSA-N. The full InChI is InChI=1S/C22H28BrF2N5O3/c1-14(21(32)27-19-5-6-20(29-28-19)33-13-15-3-4-15)30-8-7-22(24,25)18(11-30)16(10-26-2)9-17(23)12-31/h5-6,9-10,12,14-15,18,26H,3-4,7-8,11,13H2,1-2H3,(H,27,28,32)/b16-10+,17-9+.
What are the key properties of 2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide has a molecular weight of 528.40 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1Z,3E)-4-bromo-1-(methylamino)-5-oxopenta-1,3-dien-2-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide is sourced from PubChem (CID 163237810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).