tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate

C30H34FN5O4 — CID 90907729

About tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate

tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate (PubChem CID 90907729) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate
• PubChem CID: 90907729
• Molecular Formula: C30H34FN5O4
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.26
• IUPAC Name: tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C30H34FN5O4/c1-30(2,3)40-29(39)35-14-15-36(25(18-35)20-8-5-4-6-9-20)28(38)22-16-19(11-12-23(22)31)17-24-26-21(10-7-13-32-26)27(37)34-33-24/h4-6,8-9,11-12,16,25,32H,7,10,13-15,17-18H2,1-3H3,(H,34,37)/t25-/m0/s1
• InChIKey: HUHZXVNCQRROBO-VWLOTQADSA-N
• XLogP: 4.29
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate (CID 90907729) is tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)[C@H](c2ccccc2)C1.

What is the InChIKey of tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate?

The InChIKey is HUHZXVNCQRROBO-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-30(2,3)40-29(39)35-14-15-36(25(18-35)20-8-5-4-6-9-20)28(38)22-16-19(11-12-23(22)31)17-24-26-21(10-7-13-32-26)27(37)34-33-24/h4-6,8-9,11-12,16,25,32H,7,10,13-15,17-18H2,1-3H3,(H,34,37)/t25-/m0/s1.

What are the key properties of tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate?

tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate has a molecular weight of 547.63 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 90907729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).