tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C29H35FN6O3 — CID 159966107

About tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 159966107) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 159966107
• Molecular Formula: C29H35FN6O3
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.28
• IUPAC Name: tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• SMILES: Cc1nc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)N(Cc3cccc(F)c3C)C2=O)ccc1-c1cn[nH]c1
• InChI: InChI=1S/C29H35FN6O3/c1-19-21(7-6-8-24(19)30)17-36-26(37)35(25-10-9-23(20(2)33-25)22-15-31-32-16-22)18-29(36)11-13-34(14-12-29)27(38)39-28(3,4)5/h6-10,15-16H,11-14,17-18H2,1-5H3,(H,31,32)
• InChIKey: ODYKIPCSJCFNIC-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 159966107) is tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is Cc1nc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)N(Cc3cccc(F)c3C)C2=O)ccc1-c1cn[nH]c1.

What is the InChIKey of tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The InChIKey is ODYKIPCSJCFNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-19-21(7-6-8-24(19)30)17-36-26(37)35(25-10-9-23(20(2)33-25)22-15-31-32-16-22)18-29(36)11-13-34(14-12-29)27(38)39-28(3,4)5/h6-10,15-16H,11-14,17-18H2,1-5H3,(H,31,32).

What are the key properties of tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 534.64 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 159966107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).