N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide

C25H27F3N6O3S — CID 134584424

About N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide (PubChem CID 134584424) has the molecular formula C25H27F3N6O3S and a molecular weight of 548.59 g/mol. Its IUPAC name is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide
• PubChem CID: 134584424
• Molecular Formula: C25H27F3N6O3S
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.18
• IUPAC Name: N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide
• SMILES: CC(C)n1ncc2ccc(N(Cc3ccc(C(=O)NNC(=O)C(F)F)cc3F)C(=O)N3CCSCC3)cc21
• InChI: InChI=1S/C25H27F3N6O3S/c1-15(2)34-21-12-19(6-5-17(21)13-29-34)33(25(37)32-7-9-38-10-8-32)14-18-4-3-16(11-20(18)26)23(35)30-31-24(36)22(27)28/h3-6,11-13,15,22H,7-10,14H2,1-2H3,(H,30,35)(H,31,36)
• InChIKey: SFQTXUSTYKWNQV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide?

The IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide (CID 134584424) is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide.

What is the SMILES notation for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide?

The canonical SMILES for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide is CC(C)n1ncc2ccc(N(Cc3ccc(C(=O)NNC(=O)C(F)F)cc3F)C(=O)N3CCSCC3)cc21.

What is the InChIKey of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide?

The InChIKey is SFQTXUSTYKWNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3S/c1-15(2)34-21-12-19(6-5-17(21)13-29-34)33(25(37)32-7-9-38-10-8-32)14-18-4-3-16(11-20(18)26)23(35)30-31-24(36)22(27)28/h3-6,11-13,15,22H,7-10,14H2,1-2H3,(H,30,35)(H,31,36).

What are the key properties of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide?

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide is sourced from PubChem (CID 134584424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).