tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate

C28H33FN4O5 — CID 175152671

About tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate (PubChem CID 175152671) has the molecular formula C28H33FN4O5 and a molecular weight of 524.59 g/mol. Its IUPAC name is tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate
• PubChem CID: 175152671
• Molecular Formula: C28H33FN4O5
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate
• SMILES: CN1N=C2CCN(C(=O)C(COc3ccc(F)cc3)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C28H33FN4O5/c1-27(2,3)38-26(36)30-22(17-37-21-12-10-20(29)11-13-21)24(34)33-15-14-23-28(18-33,25(35)32(4)31-23)16-19-8-6-5-7-9-19/h5-13,22H,14-18H2,1-4H3,(H,30,36)/t22?,28-/m1/s1
• InChIKey: WUSBEHPJBGLNDM-AALRHGRASA-N
• XLogP: 3.39
• TPSA: 100.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate (CID 175152671) is tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate is CN1N=C2CCN(C(=O)C(COc3ccc(F)cc3)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O.

What is the InChIKey of tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate?

The InChIKey is WUSBEHPJBGLNDM-AALRHGRASA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-27(2,3)38-26(36)30-22(17-37-21-12-10-20(29)11-13-21)24(34)33-15-14-23-28(18-33,25(35)32(4)31-23)16-19-8-6-5-7-9-19/h5-13,22H,14-18H2,1-4H3,(H,30,36)/t22?,28-/m1/s1.

What are the key properties of tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate has a molecular weight of 524.59 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175152671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).