N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide

C37H21F5N4O5S2 — CID 156685936

About N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide

N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide (PubChem CID 156685936) has the molecular formula C37H21F5N4O5S2 and a molecular weight of 760.72 g/mol. Its IUPAC name is N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide
• PubChem CID: 156685936
• Molecular Formula: C37H21F5N4O5S2
• Molecular Weight: 760.72 g/mol
• Exact Mass: 760.09
• IUPAC Name: N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide
• SMILES: [C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3c(F)cc(S(=O)(=O)NC(C)=O)cc3F)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
• InChI: InChI=1S/C37H21F5N4O5S2/c1-20(47)45-52(48,49)27-17-29(39)33(30(40)18-27)22-5-3-6-23(15-22)36-35(34-24(19-43)7-4-8-31(34)44-2)28-16-25(38)11-14-32(28)46(36)53(50,51)26-12-9-21(10-13-26)37(41)42/h3-18,37H,1H3,(H,45,47)
• InChIKey: NTIGMYWBRIHYEC-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 130.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.72
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide?

The IUPAC name of N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide (CID 156685936) is N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide.

What is the SMILES notation for N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide?

The canonical SMILES for N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide is [C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3c(F)cc(S(=O)(=O)NC(C)=O)cc3F)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12.

What is the InChIKey of N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide?

The InChIKey is NTIGMYWBRIHYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21F5N4O5S2/c1-20(47)45-52(48,49)27-17-29(39)33(30(40)18-27)22-5-3-6-23(15-22)36-35(34-24(19-43)7-4-8-31(34)44-2)28-16-25(38)11-14-32(28)46(36)53(50,51)26-12-9-21(10-13-26)37(41)42/h3-18,37H,1H3,(H,45,47).

What are the key properties of N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide?

N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide has a molecular weight of 760.72 g/mol, XLogP of 8.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide is sourced from PubChem (CID 156685936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).