(3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol

C21H25N5O3S — CID 25192878

IUPAC(3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol
SMILESO=S(=O)(c1cccc(N2CC[C@H](O)C2)c1)n1cc(N2CCNCC2)c2ncccc21
InChIInChI=1S/C21H25N5O3S/c27-17-6-10-25(14-17)16-3-1-4-18(13-16)30(28,29)26-15-20(24-11-8-22-9-12-24)21-19(26)5-2-7-23-21/h1-5,7,13,15,17,22,27H,6,8-12,14H2/t17-/m0/s1
InChIKeyGFYJETVGAMNSRV-KRWDZBQOSA-N
MW427.53 g/mol
LogP1.25
Rot. Bonds4

About (3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol

(3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol (PubChem CID 25192878) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is (3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol
PubChem CID25192878
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name(3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol
SMILESO=S(=O)(c1cccc(N2CC[C@H](O)C2)c1)n1cc(N2CCNCC2)c2ncccc21
InChIInChI=1S/C21H25N5O3S/c27-17-6-10-25(14-17)16-3-1-4-18(13-16)30(28,29)26-15-20(24-11-8-22-9-12-24)21-19(26)5-2-7-23-21/h1-5,7,13,15,17,22,27H,6,8-12,14H2/t17-/m0/s1
InChIKeyGFYJETVGAMNSRV-KRWDZBQOSA-N
XLogP1.25
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol (CID 25192878) is (3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol is O=S(=O)(c1cccc(N2CC[C@H](O)C2)c1)n1cc(N2CCNCC2)c2ncccc21.
What is the InChIKey of (3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol?
The InChIKey is GFYJETVGAMNSRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N5O3S/c27-17-6-10-25(14-17)16-3-1-4-18(13-16)30(28,29)26-15-20(24-11-8-22-9-12-24)21-19(26)5-2-7-23-21/h1-5,7,13,15,17,22,27H,6,8-12,14H2/t17-/m0/s1.
What are the key properties of (3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol?
(3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol has a molecular weight of 427.53 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol is sourced from PubChem (CID 25192878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).