3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine

C21H20FN5O2S — CID 97011450

IUPAC3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1c[nH]c2ncccc12)N1CCCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C21H20FN5O2S/c22-15-6-3-5-14(11-15)17-12-24-21(26-17)18-8-1-2-10-27(18)30(28,29)19-13-25-20-16(19)7-4-9-23-20/h3-7,9,11-13,18H,1-2,8,10H2,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyLWEJLPWMUIOAON-SFHVURJKSA-N
MW425.49 g/mol
LogP4.01
Rot. Bonds4

About 3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine

3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 97011450) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID97011450
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1c[nH]c2ncccc12)N1CCCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C21H20FN5O2S/c22-15-6-3-5-14(11-15)17-12-24-21(26-17)18-8-1-2-10-27(18)30(28,29)19-13-25-20-16(19)7-4-9-23-20/h3-7,9,11-13,18H,1-2,8,10H2,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyLWEJLPWMUIOAON-SFHVURJKSA-N
XLogP4.01
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine (CID 97011450) is 3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine is O=S(=O)(c1c[nH]c2ncccc12)N1CCCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1.
What is the InChIKey of 3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LWEJLPWMUIOAON-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c22-15-6-3-5-14(11-15)17-12-24-21(26-17)18-8-1-2-10-27(18)30(28,29)19-13-25-20-16(19)7-4-9-23-20/h3-7,9,11-13,18H,1-2,8,10H2,(H,23,25)(H,24,26)/t18-/m0/s1.
What are the key properties of 3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 425.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 97011450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).