(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide

C24H28FN3O3S — CID 59571038

IUPAC(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
SMILESCn1ccc(NC(=O)/C(=C/[C@H]2CCC(F)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)n1
InChIInChI=1S/C24H28FN3O3S/c1-28-11-10-23(27-28)26-24(29)21(13-15-2-6-18(25)12-15)17-5-9-22(20(14-17)16-3-4-16)32(30,31)19-7-8-19/h5,9-11,13-16,18-19H,2-4,6-8,12H2,1H3,(H,26,27,29)/b21-13+/t15-,18?/m0/s1
InChIKeyNGRJKUXXPVAGKK-JDUKSDMVSA-N
MW457.57 g/mol
LogP4.39
Rot. Bonds7

About (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide

(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide (PubChem CID 59571038) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
PubChem CID59571038
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Name(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
SMILESCn1ccc(NC(=O)/C(=C/[C@H]2CCC(F)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)n1
InChIInChI=1S/C24H28FN3O3S/c1-28-11-10-23(27-28)26-24(29)21(13-15-2-6-18(25)12-15)17-5-9-22(20(14-17)16-3-4-16)32(30,31)19-7-8-19/h5,9-11,13-16,18-19H,2-4,6-8,12H2,1H3,(H,26,27,29)/b21-13+/t15-,18?/m0/s1
InChIKeyNGRJKUXXPVAGKK-JDUKSDMVSA-N
XLogP4.39
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide (CID 59571038) is (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide is Cn1ccc(NC(=O)/C(=C/[C@H]2CCC(F)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)n1.
What is the InChIKey of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide?
The InChIKey is NGRJKUXXPVAGKK-JDUKSDMVSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-28-11-10-23(27-28)26-24(29)21(13-15-2-6-18(25)12-15)17-5-9-22(20(14-17)16-3-4-16)32(30,31)19-7-8-19/h5,9-11,13-16,18-19H,2-4,6-8,12H2,1H3,(H,26,27,29)/b21-13+/t15-,18?/m0/s1.
What are the key properties of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide?
(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide has a molecular weight of 457.57 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 59571038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).