N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide

C21H19F3N4O5S — CID 156875905

About N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide

N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide (PubChem CID 156875905) has the molecular formula C21H19F3N4O5S and a molecular weight of 496.47 g/mol. Its IUPAC name is N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide.

Molecular Properties

• Compound Name: N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide
• PubChem CID: 156875905
• Molecular Formula: C21H19F3N4O5S
• Molecular Weight: 496.47 g/mol
• Exact Mass: 496.10
• IUPAC Name: N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide
• SMILES: C=C/C=C(\C(=C)F)[C@@H](NC=O)C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1
• InChI: InChI=1S/C21H19F3N4O5S/c1-3-4-17(13(2)22)19(25-12-29)20(30)27-9-14-10-28(26-18(14)11-27)34(31,32)16-7-5-15(6-8-16)33-21(23)24/h3-8,10,12,19,21H,1-2,9,11H2,(H,25,29)/b17-4+/t19-/m1/s1
• InChIKey: NRTVMLYDXBETLY-LJLHSHTESA-N
• XLogP: 2.27
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.47
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide?

The IUPAC name of N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide (CID 156875905) is N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide.

What is the SMILES notation for N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide?

The canonical SMILES for N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide is C=C/C=C(\C(=C)F)[C@@H](NC=O)C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1.

What is the InChIKey of N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide?

The InChIKey is NRTVMLYDXBETLY-LJLHSHTESA-N. The full InChI is InChI=1S/C21H19F3N4O5S/c1-3-4-17(13(2)22)19(25-12-29)20(30)27-9-14-10-28(26-18(14)11-27)34(31,32)16-7-5-15(6-8-16)33-21(23)24/h3-8,10,12,19,21H,1-2,9,11H2,(H,25,29)/b17-4+/t19-/m1/s1.

What are the key properties of N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide?

N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide has a molecular weight of 496.47 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide is sourced from PubChem (CID 156875905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).