(2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide

C23H25ClF2N6O3 — CID 118533467

About (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide

(2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide (PubChem CID 118533467) has the molecular formula C23H25ClF2N6O3 and a molecular weight of 506.94 g/mol. Its IUPAC name is (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide.

Molecular Properties

• Compound Name: (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide
• PubChem CID: 118533467
• Molecular Formula: C23H25ClF2N6O3
• Molecular Weight: 506.94 g/mol
• Exact Mass: 506.16
• IUPAC Name: (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide
• SMILES: C=C/C(C(=O)Nc1cn(CC(=O)N2CC=CCC2)nc1-c1cc(Cl)ccc1OC(F)F)=C(\N)NC
• InChI: InChI=1S/C23H25ClF2N6O3/c1-3-15(21(27)28-2)22(34)29-17-12-32(13-19(33)31-9-5-4-6-10-31)30-20(17)16-11-14(24)7-8-18(16)35-23(25)26/h3-5,7-8,11-12,23,28H,1,6,9-10,13,27H2,2H3,(H,29,34)/b21-15-
• InChIKey: RDLONLMMIIRLJV-QNGOZBTKSA-N
• XLogP: 3.11
• TPSA: 114.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.94
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide?

The IUPAC name of (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide (CID 118533467) is (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide.

What is the SMILES notation for (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide?

The canonical SMILES for (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide is C=C/C(C(=O)Nc1cn(CC(=O)N2CC=CCC2)nc1-c1cc(Cl)ccc1OC(F)F)=C(\N)NC.

What is the InChIKey of (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide?

The InChIKey is RDLONLMMIIRLJV-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H25ClF2N6O3/c1-3-15(21(27)28-2)22(34)29-17-12-32(13-19(33)31-9-5-4-6-10-31)30-20(17)16-11-14(24)7-8-18(16)35-23(25)26/h3-5,7-8,11-12,23,28H,1,6,9-10,13,27H2,2H3,(H,29,34)/b21-15-.

What are the key properties of (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide?

(2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide has a molecular weight of 506.94 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide is sourced from PubChem (CID 118533467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).