(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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Related Compounds

1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 90312190
1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidine-3,4-diol
CID 90314151
5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine
CID 118606086
5-[2-fluoro-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]pyrazin-2-amine
CID 90314130
5-[2-fluoro-4-(2-piperidin-1-ylsulfonylphenyl)phenyl]pyridin-2-amine
CID 90312983
5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine
CID 90313271
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane
CID 158522609
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide
CID 90312981
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S)-2-hydroxy-1H-inden-1-yl]benzenesulfonamide
CID 130368214
5-[2-fluoro-4-(2-pyrrolidin-1-ylsulfinylphenyl)phenyl]pyrazin-2-amine
CID 137395622
5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine
CID 134231964
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide
CID 123481480

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).