(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide

C26H29F2N3O5S — CID 67252439

About (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide

(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide (PubChem CID 67252439) has the molecular formula C26H29F2N3O5S and a molecular weight of 533.60 g/mol. Its IUPAC name is (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide
• PubChem CID: 67252439
• Molecular Formula: C26H29F2N3O5S
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.18
• IUPAC Name: (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide
• SMILES: CC1(C)OC[C@H](c2cnc(NC(=O)/C(=C/C3CC(F)C(F)C3)c3ccc(S(=O)(=O)C4CC4)cc3)cn2)O1
• InChI: InChI=1S/C26H29F2N3O5S/c1-26(2)35-14-23(36-26)22-12-30-24(13-29-22)31-25(32)19(9-15-10-20(27)21(28)11-15)16-3-5-17(6-4-16)37(33,34)18-7-8-18/h3-6,9,12-13,15,18,20-21,23H,7-8,10-11,14H2,1-2H3,(H,30,31,32)/b19-9+/t15?,20?,21?,23-/m1/s1
• InChIKey: MFZPHTFEFUPHEL-NYDZNFAGSA-N
• XLogP: 4.34
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide?

The IUPAC name of (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide (CID 67252439) is (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide?

The canonical SMILES for (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide is CC1(C)OC[C@H](c2cnc(NC(=O)/C(=C/C3CC(F)C(F)C3)c3ccc(S(=O)(=O)C4CC4)cc3)cn2)O1.

What is the InChIKey of (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide?

The InChIKey is MFZPHTFEFUPHEL-NYDZNFAGSA-N. The full InChI is InChI=1S/C26H29F2N3O5S/c1-26(2)35-14-23(36-26)22-12-30-24(13-29-22)31-25(32)19(9-15-10-20(27)21(28)11-15)16-3-5-17(6-4-16)37(33,34)18-7-8-18/h3-6,9,12-13,15,18,20-21,23H,7-8,10-11,14H2,1-2H3,(H,30,31,32)/b19-9+/t15?,20?,21?,23-/m1/s1.

What are the key properties of (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide?

(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide has a molecular weight of 533.60 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide is sourced from PubChem (CID 67252439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).