(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide

C27H31FN4O4 — CID 140837789

About (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide

(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide (PubChem CID 140837789) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide.

Molecular Properties

• Compound Name: (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide
• PubChem CID: 140837789
• Molecular Formula: C27H31FN4O4
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.23
• IUPAC Name: (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide
• SMILES: CN1N=C2CCN(C(=O)[C@@H](COc3ccccc3F)C(C)(C)C(N)=O)C[C@@]2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C27H31FN4O4/c1-26(2,24(29)34)19(16-36-21-12-8-7-11-20(21)28)23(33)32-14-13-22-27(17-32,25(35)31(3)30-22)15-18-9-5-4-6-10-18/h4-12,19H,13-17H2,1-3H3,(H2,29,34)/t19-,27-/m1/s1
• InChIKey: ZCVNVWLZXNDIRI-XHCCPWGMSA-N
• XLogP: 2.62
• TPSA: 105.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide?

The IUPAC name of (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide (CID 140837789) is (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide.

What is the SMILES notation for (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide?

The canonical SMILES for (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide is CN1N=C2CCN(C(=O)[C@@H](COc3ccccc3F)C(C)(C)C(N)=O)C[C@@]2(Cc2ccccc2)C1=O.

What is the InChIKey of (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide?

The InChIKey is ZCVNVWLZXNDIRI-XHCCPWGMSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-26(2,24(29)34)19(16-36-21-12-8-7-11-20(21)28)23(33)32-14-13-22-27(17-32,25(35)31(3)30-22)15-18-9-5-4-6-10-18/h4-12,19H,13-17H2,1-3H3,(H2,29,34)/t19-,27-/m1/s1.

What are the key properties of (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide?

(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide has a molecular weight of 494.57 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2-fluorophenoxy)methyl]-2,2-dimethyl-4-oxobutanamide is sourced from PubChem (CID 140837789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).