2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid

C19H16ClF2N5O6 — CID 24952482

About 2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid

2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid (PubChem CID 24952482) has the molecular formula C19H16ClF2N5O6 and a molecular weight of 483.82 g/mol. Its IUPAC name is 2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid
• PubChem CID: 24952482
• Molecular Formula: C19H16ClF2N5O6
• Molecular Weight: 483.82 g/mol
• Exact Mass: 483.08
• IUPAC Name: 2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid
• SMILES: Cc1nc(COCC(=O)O)oc1CNC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
• InChI: InChI=1S/C19H16ClF2N5O6/c1-8-14(33-16(24-8)6-32-7-17(28)29)5-23-19(31)13-4-15(27-26-13)25-18(30)9-2-11(21)12(22)3-10(9)20/h2-4H,5-7H2,1H3,(H,23,31)(H,28,29)(H2,25,26,27,30)
• InChIKey: XFPHEKHDLGPKCZ-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 159.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.82
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid?

The IUPAC name of 2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid (CID 24952482) is 2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid.

What is the SMILES notation for 2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid?

The canonical SMILES for 2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid is Cc1nc(COCC(=O)O)oc1CNC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.

What is the InChIKey of 2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid?

The InChIKey is XFPHEKHDLGPKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N5O6/c1-8-14(33-16(24-8)6-32-7-17(28)29)5-23-19(31)13-4-15(27-26-13)25-18(30)9-2-11(21)12(22)3-10(9)20/h2-4H,5-7H2,1H3,(H,23,31)(H,28,29)(H2,25,26,27,30).

What are the key properties of 2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid?

2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid has a molecular weight of 483.82 g/mol, XLogP of 2.42, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid is sourced from PubChem (CID 24952482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).