tert-butyl 4-[4-[2-[6-(2,6-difluorophenyl)-4-pentan-3-ylpyridazin-3-yl]propan-2-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C32H39F2N5O2 — CID 135297677

About tert-butyl 4-[4-[2-[6-(2,6-difluorophenyl)-4-pentan-3-ylpyridazin-3-yl]propan-2-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[2-[6-(2,6-difluorophenyl)-4-pentan-3-ylpyridazin-3-yl]propan-2-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 135297677) has the molecular formula C32H39F2N5O2 and a molecular weight of 563.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[6-(2,6-difluorophenyl)-4-pentan-3-ylpyridazin-3-yl]propan-2-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-[6-(2,6-difluorophenyl)-4-pentan-3-ylpyridazin-3-yl]propan-2-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 135297677
• Molecular Formula: C32H39F2N5O2
• Molecular Weight: 563.69 g/mol
• Exact Mass: 563.31
• IUPAC Name: tert-butyl 4-[4-[2-[6-(2,6-difluorophenyl)-4-pentan-3-ylpyridazin-3-yl]propan-2-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CCC(CC)c1cc(-c2c(F)cccc2F)nnc1C(C)(C)c1ccnc(C2=CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C32H39F2N5O2/c1-8-20(9-2)22-19-25(27-23(33)11-10-12-24(27)34)37-38-28(22)32(6,7)26-13-16-35-29(36-26)21-14-17-39(18-15-21)30(40)41-31(3,4)5/h10-14,16,19-20H,8-9,15,17-18H2,1-7H3
• InChIKey: XMQHNBIBWGFIFM-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 81.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.69
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[6-(2,6-difluorophenyl)-4-pentan-3-ylpyridazin-3-yl]propan-2-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-[6-(2,6-difluorophenyl)-4-pentan-3-ylpyridazin-3-yl]propan-2-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 135297677) is tert-butyl 4-[4-[2-[6-(2,6-difluorophenyl)-4-pentan-3-ylpyridazin-3-yl]propan-2-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-[6-(2,6-difluorophenyl)-4-pentan-3-ylpyridazin-3-yl]propan-2-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-[6-(2,6-difluorophenyl)-4-pentan-3-ylpyridazin-3-yl]propan-2-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCC(CC)c1cc(-c2c(F)cccc2F)nnc1C(C)(C)c1ccnc(C2=CCN(C(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl 4-[4-[2-[6-(2,6-difluorophenyl)-4-pentan-3-ylpyridazin-3-yl]propan-2-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is XMQHNBIBWGFIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N5O2/c1-8-20(9-2)22-19-25(27-23(33)11-10-12-24(27)34)37-38-28(22)32(6,7)26-13-16-35-29(36-26)21-14-17-39(18-15-21)30(40)41-31(3,4)5/h10-14,16,19-20H,8-9,15,17-18H2,1-7H3.

What are the key properties of tert-butyl 4-[4-[2-[6-(2,6-difluorophenyl)-4-pentan-3-ylpyridazin-3-yl]propan-2-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[4-[2-[6-(2,6-difluorophenyl)-4-pentan-3-ylpyridazin-3-yl]propan-2-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 563.69 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[6-(2,6-difluorophenyl)-4-pentan-3-ylpyridazin-3-yl]propan-2-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 135297677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).