N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide

C23H18F6IN5O3S — CID 175699256

About N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide

N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide (PubChem CID 175699256) has the molecular formula C23H18F6IN5O3S and a molecular weight of 685.39 g/mol. Its IUPAC name is N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
• PubChem CID: 175699256
• Molecular Formula: C23H18F6IN5O3S
• Molecular Weight: 685.39 g/mol
• Exact Mass: 685.01
• IUPAC Name: N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
• SMILES: CNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)N[C@@H]3CC3(F)F)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
• InChI: InChI=1S/C23H18F6IN5O3S/c1-31-39(37,38)35-21-18(26)10(4-5-32-21)6-11-7-13(22(36)34-16-9-23(16,28)29)20(19(27)17(11)25)33-15-3-2-12(30)8-14(15)24/h2-5,7-8,16,31,33H,6,9H2,1H3,(H,32,35)(H,34,36)/t16-/m1/s1
• InChIKey: UUICRMJNOIDISB-MRXNPFEDSA-N
• XLogP: 4.59
• TPSA: 112.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.39
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide?

The IUPAC name of N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide (CID 175699256) is N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide.

What is the SMILES notation for N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide?

The canonical SMILES for N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide is CNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)N[C@@H]3CC3(F)F)c(Nc3ccc(I)cc3F)c(F)c2F)c1F.

What is the InChIKey of N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide?

The InChIKey is UUICRMJNOIDISB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H18F6IN5O3S/c1-31-39(37,38)35-21-18(26)10(4-5-32-21)6-11-7-13(22(36)34-16-9-23(16,28)29)20(19(27)17(11)25)33-15-3-2-12(30)8-14(15)24/h2-5,7-8,16,31,33H,6,9H2,1H3,(H,32,35)(H,34,36)/t16-/m1/s1.

What are the key properties of N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide?

N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide has a molecular weight of 685.39 g/mol, XLogP of 4.59, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide is sourced from PubChem (CID 175699256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).