[3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid

C24H24ClF2N5O5 — CID 118862674

About [3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid

[3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 118862674) has the molecular formula C24H24ClF2N5O5 and a molecular weight of 535.94 g/mol. Its IUPAC name is [3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 118862674
• Molecular Formula: C24H24ClF2N5O5
• Molecular Weight: 535.94 g/mol
• Exact Mass: 535.14
• IUPAC Name: [3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid
• SMILES: O=C(O)NC(COc1cccc(Cl)c1)C(=O)N1CCC2=NN(CC(F)F)C(=O)C2(Cc2ccccn2)C1
• InChI: InChI=1S/C24H24ClF2N5O5/c25-15-4-3-6-17(10-15)37-13-18(29-23(35)36)21(33)31-9-7-19-24(14-31,11-16-5-1-2-8-28-16)22(34)32(30-19)12-20(26)27/h1-6,8,10,18,20,29H,7,9,11-14H2,(H,35,36)
• InChIKey: JEHKQEMCLSMRPG-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.94
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid (CID 118862674) is [3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid is O=C(O)NC(COc1cccc(Cl)c1)C(=O)N1CCC2=NN(CC(F)F)C(=O)C2(Cc2ccccn2)C1.

What is the InChIKey of [3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is JEHKQEMCLSMRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N5O5/c25-15-4-3-6-17(10-15)37-13-18(29-23(35)36)21(33)31-9-7-19-24(14-31,11-16-5-1-2-8-28-16)22(34)32(30-19)12-20(26)27/h1-6,8,10,18,20,29H,7,9,11-14H2,(H,35,36).

What are the key properties of [3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid?

[3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 535.94 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 118862674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).