(2E)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide

C23H24ClF2N9O3 — CID 144962682

About (2E)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide

(2E)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide (PubChem CID 144962682) has the molecular formula C23H24ClF2N9O3 and a molecular weight of 547.95 g/mol. Its IUPAC name is (2E)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide.

Molecular Properties

• Compound Name: (2E)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide
• PubChem CID: 144962682
• Molecular Formula: C23H24ClF2N9O3
• Molecular Weight: 547.95 g/mol
• Exact Mass: 547.17
• IUPAC Name: (2E)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide
• SMILES: [H]/N=C(N)/C(C(=O)Nc1cn(CC(=O)N2CCNCC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1\N=CC=CN1
• InChI: InChI=1S/C23H24ClF2N9O3/c24-13-2-3-16(38-23(25)26)14(10-13)19-15(11-35(33-19)12-17(36)34-8-6-29-7-9-34)32-22(37)18(20(27)28)21-30-4-1-5-31-21/h1-5,10-11,23,29-30H,6-9,12H2,(H3,27,28)(H,32,37)/b21-18+
• InChIKey: UOJPIBMNOZLQDE-DYTRJAOYSA-N
• XLogP: 1.51
• TPSA: 162.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.95
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide?

The IUPAC name of (2E)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide (CID 144962682) is (2E)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide.

What is the SMILES notation for (2E)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide?

The canonical SMILES for (2E)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide is [H]/N=C(N)/C(C(=O)Nc1cn(CC(=O)N2CCNCC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1\N=CC=CN1.

What is the InChIKey of (2E)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide?

The InChIKey is UOJPIBMNOZLQDE-DYTRJAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N9O3/c24-13-2-3-16(38-23(25)26)14(10-13)19-15(11-35(33-19)12-17(36)34-8-6-29-7-9-34)32-22(37)18(20(27)28)21-30-4-1-5-31-21/h1-5,10-11,23,29-30H,6-9,12H2,(H3,27,28)(H,32,37)/b21-18+.

What are the key properties of (2E)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide?

(2E)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide has a molecular weight of 547.95 g/mol, XLogP of 1.51, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide is sourced from PubChem (CID 144962682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).