2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide

C21H23F2N3O3S — CID 25013436

IUPAC2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide
SMILESO=C(Nc1cnccn1)C(CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C21H23F2N3O3S/c22-18-10-13(11-19(18)23)9-17(21(27)26-20-12-24-7-8-25-20)14-1-3-15(4-2-14)30(28,29)16-5-6-16/h1-4,7-8,12-13,16-19H,5-6,9-11H2,(H,25,26,27)/t13?,17?,18-,19+
InChIKeyICFLQZDRXRGBNN-ZYARJQSHSA-N
MW435.50 g/mol
LogP3.61
Rot. Bonds7

About 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide

2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide (PubChem CID 25013436) has the molecular formula C21H23F2N3O3S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide
PubChem CID25013436
Molecular FormulaC21H23F2N3O3S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide
SMILESO=C(Nc1cnccn1)C(CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C21H23F2N3O3S/c22-18-10-13(11-19(18)23)9-17(21(27)26-20-12-24-7-8-25-20)14-1-3-15(4-2-14)30(28,29)16-5-6-16/h1-4,7-8,12-13,16-19H,5-6,9-11H2,(H,25,26,27)/t13?,17?,18-,19+
InChIKeyICFLQZDRXRGBNN-ZYARJQSHSA-N
XLogP3.61
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide?
The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide (CID 25013436) is 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide.
What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide?
The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide is O=C(Nc1cnccn1)C(CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide?
The InChIKey is ICFLQZDRXRGBNN-ZYARJQSHSA-N. The full InChI is InChI=1S/C21H23F2N3O3S/c22-18-10-13(11-19(18)23)9-17(21(27)26-20-12-24-7-8-25-20)14-1-3-15(4-2-14)30(28,29)16-5-6-16/h1-4,7-8,12-13,16-19H,5-6,9-11H2,(H,25,26,27)/t13?,17?,18-,19+.
What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide?
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide has a molecular weight of 435.50 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylpropanamide is sourced from PubChem (CID 25013436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).