(2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide

C23H25ClF2N8O2 — CID 162595172

About (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide

(2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide (PubChem CID 162595172) has the molecular formula C23H25ClF2N8O2 and a molecular weight of 518.96 g/mol. Its IUPAC name is (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide.

Molecular Properties

• Compound Name: (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide
• PubChem CID: 162595172
• Molecular Formula: C23H25ClF2N8O2
• Molecular Weight: 518.96 g/mol
• Exact Mass: 518.18
• IUPAC Name: (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide
• SMILES: [H]/N=C(N)/C(C(=O)Nc1cn(C2CCN(C)CC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1/N=CC=CN1
• InChI: InChI=1S/C23H25ClF2N8O2/c1-33-9-5-14(6-10-33)34-12-16(31-22(35)18(20(27)28)21-29-7-2-8-30-21)19(32-34)15-11-13(24)3-4-17(15)36-23(25)26/h2-4,7-8,11-12,14,23,29H,5-6,9-10H2,1H3,(H3,27,28)(H,31,35)/b21-18-
• InChIKey: KVVSGWFGFNEKHA-UZYVYHOESA-N
• XLogP: 3.35
• TPSA: 133.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.96
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide?

The IUPAC name of (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide (CID 162595172) is (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide.

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

The canonical SMILES for (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide is [H]/N=C(N)/C(C(=O)Nc1cn(C2CCN(C)CC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1/N=CC=CN1.

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

The InChIKey is KVVSGWFGFNEKHA-UZYVYHOESA-N. The full InChI is InChI=1S/C23H25ClF2N8O2/c1-33-9-5-14(6-10-33)34-12-16(31-22(35)18(20(27)28)21-29-7-2-8-30-21)19(32-34)15-11-13(24)3-4-17(15)36-23(25)26/h2-4,7-8,11-12,14,23,29H,5-6,9-10H2,1H3,(H3,27,28)(H,31,35)/b21-18-.

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

(2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide has a molecular weight of 518.96 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide is sourced from PubChem (CID 162595172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).