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

C29H34BrFN4O4 — CID 140815627

About tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(5-bromo-2-fluorophenyl)-1-oxobutan-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]-4-(5-bromo-2-fluorophenyl)-1-oxobutan-2-yl]carbamate (PubChem CID 140815627) has the molecular formula C29H34BrFN4O4 and a molecular weight of 601.52 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]-4-(5-bromo-2-fluorophenyl)-1-oxobutan-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]-4-(5-bromo-2-fluorophenyl)-1-oxobutan-2-yl]carbamate
• PubChem CID: 140815627
• Molecular Formula: C29H34BrFN4O4
• Molecular Weight: 601.52 g/mol
• Exact Mass: 600.17
• IUPAC Name: tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(5-bromo-2-fluorophenyl)-1-oxobutan-2-yl]carbamate
• SMILES: CN1N=C2CCN(C(=O)C(CCc3cc(Br)ccc3F)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C29H34BrFN4O4/c1-28(2,3)39-27(38)32-23(13-10-20-16-21(30)11-12-22(20)31)25(36)35-15-14-24-29(18-35,26(37)34(4)33-24)17-19-8-6-5-7-9-19/h5-9,11-12,16,23H,10,13-15,17-18H2,1-4H3,(H,32,38)/t23?,29-/m1/s1
• InChIKey: LIWBOCIXVBMXCH-GJQLDDCUSA-N
• XLogP: 4.70
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.52
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-4-(5-bromo-2-fluorophenyl)-1-oxobutan-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]-4-(5-bromo-2-fluorophenyl)-1-oxobutan-2-yl]carbamate (CID 140815627) is tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(5-bromo-2-fluorophenyl)-1-oxobutan-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]-4-(5-bromo-2-fluorophenyl)-1-oxobutan-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]-4-(5-bromo-2-fluorophenyl)-1-oxobutan-2-yl]carbamate is CN1N=C2CCN(C(=O)C(CCc3cc(Br)ccc3F)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]-4-(5-bromo-2-fluorophenyl)-1-oxobutan-2-yl]carbamate?

The InChIKey is LIWBOCIXVBMXCH-GJQLDDCUSA-N. The full InChI is InChI=1S/C29H34BrFN4O4/c1-28(2,3)39-27(38)32-23(13-10-20-16-21(30)11-12-22(20)31)25(36)35-15-14-24-29(18-35,26(37)34(4)33-24)17-19-8-6-5-7-9-19/h5-9,11-12,16,23H,10,13-15,17-18H2,1-4H3,(H,32,38)/t23?,29-/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]-4-(5-bromo-2-fluorophenyl)-1-oxobutan-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]-4-(5-bromo-2-fluorophenyl)-1-oxobutan-2-yl]carbamate has a molecular weight of 601.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-(5-bromo-2-fluorophenyl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140815627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).