(E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(1-formylpiperidin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide

C29H27F2N7O4 — CID 146254859

About (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(1-formylpiperidin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide

(E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(1-formylpiperidin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide (PubChem CID 146254859) has the molecular formula C29H27F2N7O4 and a molecular weight of 575.58 g/mol. Its IUPAC name is (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(1-formylpiperidin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(1-formylpiperidin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide
• PubChem CID: 146254859
• Molecular Formula: C29H27F2N7O4
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.21
• IUPAC Name: (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(1-formylpiperidin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide
• SMILES: N/C=C(/C(=O)Nc1cn(CC(=O)C2CCN(C=O)CC2)nc1-c1cc2ccccc2cc1OC(F)F)c1ncccn1
• InChI: InChI=1S/C29H27F2N7O4/c30-29(31)42-25-13-20-5-2-1-4-19(20)12-21(25)26-23(35-28(41)22(14-32)27-33-8-3-9-34-27)15-38(36-26)16-24(40)18-6-10-37(17-39)11-7-18/h1-5,8-9,12-15,17-18,29H,6-7,10-11,16,32H2,(H,35,41)/b22-14+
• InChIKey: OLLNQWPNCRSGAW-HYARGMPZSA-N
• XLogP: 3.47
• TPSA: 145.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(1-formylpiperidin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide?

The IUPAC name of (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(1-formylpiperidin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide (CID 146254859) is (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(1-formylpiperidin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide.

What is the SMILES notation for (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(1-formylpiperidin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide?

The canonical SMILES for (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(1-formylpiperidin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide is N/C=C(/C(=O)Nc1cn(CC(=O)C2CCN(C=O)CC2)nc1-c1cc2ccccc2cc1OC(F)F)c1ncccn1.

What is the InChIKey of (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(1-formylpiperidin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide?

The InChIKey is OLLNQWPNCRSGAW-HYARGMPZSA-N. The full InChI is InChI=1S/C29H27F2N7O4/c30-29(31)42-25-13-20-5-2-1-4-19(20)12-21(25)26-23(35-28(41)22(14-32)27-33-8-3-9-34-27)15-38(36-26)16-24(40)18-6-10-37(17-39)11-7-18/h1-5,8-9,12-15,17-18,29H,6-7,10-11,16,32H2,(H,35,41)/b22-14+.

What are the key properties of (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(1-formylpiperidin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide?

(E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(1-formylpiperidin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide has a molecular weight of 575.58 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(1-formylpiperidin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide is sourced from PubChem (CID 146254859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).