tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate

C34H39N7O4 — CID 170690063

About tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate (PubChem CID 170690063) has the molecular formula C34H39N7O4 and a molecular weight of 609.73 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate
• PubChem CID: 170690063
• Molecular Formula: C34H39N7O4
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.31
• IUPAC Name: tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@H]1CCCN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(OC3CC3)c2-c2ccccc2)C1
• InChI: InChI=1S/C34H39N7O4/c1-34(2,3)45-33(43)35-20-23-8-7-18-40(22-23)31-27(38-32(42)28-16-19-41(39-28)25-15-17-36-37-21-25)13-14-29(44-26-11-12-26)30(31)24-9-5-4-6-10-24/h4-6,9-10,13-17,19,21,23,26H,7-8,11-12,18,20,22H2,1-3H3,(H,35,43)(H,38,42)/t23-/m0/s1
• InChIKey: STUCLBZMSLDNPO-QHCPKHFHSA-N
• XLogP: 5.86
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate (CID 170690063) is tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(OC3CC3)c2-c2ccccc2)C1.

What is the InChIKey of tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate?

The InChIKey is STUCLBZMSLDNPO-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H39N7O4/c1-34(2,3)45-33(43)35-20-23-8-7-18-40(22-23)31-27(38-32(42)28-16-19-41(39-28)25-15-17-36-37-21-25)13-14-29(44-26-11-12-26)30(31)24-9-5-4-6-10-24/h4-6,9-10,13-17,19,21,23,26H,7-8,11-12,18,20,22H2,1-3H3,(H,35,43)(H,38,42)/t23-/m0/s1.

What are the key properties of tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate?

tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 609.73 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 170690063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).