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

C26H31F2N3O5S — CID 67250313

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

(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]prop-2-enamide (PubChem CID 67250313) has the molecular formula C26H31F2N3O5S and a molecular weight of 535.61 g/mol. Its IUPAC name is (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]prop-2-enamide
• PubChem CID: 67250313
• Molecular Formula: C26H31F2N3O5S
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.20
• IUPAC Name: (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]prop-2-enamide
• SMILES: CC1(C)OC[C@H](Cn2ccc(NC(=O)/C(=C/C3CC(F)C(F)C3)c3ccc(S(=O)(=O)C4CC4)cc3)n2)O1
• InChI: InChI=1S/C26H31F2N3O5S/c1-26(2)35-15-18(36-26)14-31-10-9-24(30-31)29-25(32)21(11-16-12-22(27)23(28)13-16)17-3-5-19(6-4-17)37(33,34)20-7-8-20/h3-6,9-11,16,18,20,22-23H,7-8,12-15H2,1-2H3,(H,29,30,32)/b21-11+/t16?,18-,22?,23?/m0/s1
• InChIKey: MOADFMMEDOSQKM-XZAVBJPZSA-N
• XLogP: 4.08
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	4.08
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-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]prop-2-enamide?

The IUPAC name of (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]prop-2-enamide (CID 67250313) is (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]prop-2-enamide.

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

The canonical SMILES for (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]prop-2-enamide is CC1(C)OC[C@H](Cn2ccc(NC(=O)/C(=C/C3CC(F)C(F)C3)c3ccc(S(=O)(=O)C4CC4)cc3)n2)O1.

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

The InChIKey is MOADFMMEDOSQKM-XZAVBJPZSA-N. The full InChI is InChI=1S/C26H31F2N3O5S/c1-26(2)35-15-18(36-26)14-31-10-9-24(30-31)29-25(32)21(11-16-12-22(27)23(28)13-16)17-3-5-19(6-4-17)37(33,34)20-7-8-20/h3-6,9-11,16,18,20,22-23H,7-8,12-15H2,1-2H3,(H,29,30,32)/b21-11+/t16?,18-,22?,23?/m0/s1.

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

(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]prop-2-enamide has a molecular weight of 535.61 g/mol, XLogP of 4.08, 8 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-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 67250313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).