(3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol

C24H26FN5O3S — CID 137395964

IUPAC(3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC(N4CCCC4)[C@@H](O)C3)cc2F)cn1
InChIInChI=1S/C24H26FN5O3S/c25-19-11-16(7-8-18(19)20-12-28-24(26)13-27-20)17-5-1-2-6-23(17)34(32,33)30-14-21(22(31)15-30)29-9-3-4-10-29/h1-2,5-8,11-13,21-22,31H,3-4,9-10,14-15H2,(H2,26,28)/t21?,22-/m0/s1
InChIKeyCSVOFSFVYCYFRG-KEKNWZKVSA-N
MW483.57 g/mol
LogP2.36
Rot. Bonds5

About (3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol

(3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol (PubChem CID 137395964) has the molecular formula C24H26FN5O3S and a molecular weight of 483.57 g/mol. Its IUPAC name is (3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol
PubChem CID137395964
Molecular FormulaC24H26FN5O3S
Molecular Weight483.57 g/mol
Exact Mass483.17
IUPAC Name(3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC(N4CCCC4)[C@@H](O)C3)cc2F)cn1
InChIInChI=1S/C24H26FN5O3S/c25-19-11-16(7-8-18(19)20-12-28-24(26)13-27-20)17-5-1-2-6-23(17)34(32,33)30-14-21(22(31)15-30)29-9-3-4-10-29/h1-2,5-8,11-13,21-22,31H,3-4,9-10,14-15H2,(H2,26,28)/t21?,22-/m0/s1
InChIKeyCSVOFSFVYCYFRG-KEKNWZKVSA-N
XLogP2.36
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol (CID 137395964) is (3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol is Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC(N4CCCC4)[C@@H](O)C3)cc2F)cn1.
What is the InChIKey of (3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The InChIKey is CSVOFSFVYCYFRG-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H26FN5O3S/c25-19-11-16(7-8-18(19)20-12-28-24(26)13-27-20)17-5-1-2-6-23(17)34(32,33)30-14-21(22(31)15-30)29-9-3-4-10-29/h1-2,5-8,11-13,21-22,31H,3-4,9-10,14-15H2,(H2,26,28)/t21?,22-/m0/s1.
What are the key properties of (3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol?
(3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol has a molecular weight of 483.57 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol is sourced from PubChem (CID 137395964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).