2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine

C28H37N5O2S — CID 90752498

IUPAC2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccc(-c2ccnc3[nH]c(CC4CCCCN4C4CCNCC4)cc23)cc1)N1CCCC1
InChIInChI=1S/C28H37N5O2S/c34-36(35,32-16-3-4-17-32)25-8-6-21(7-9-25)26-12-15-30-28-27(26)20-22(31-28)19-24-5-1-2-18-33(24)23-10-13-29-14-11-23/h6-9,12,15,20,23-24,29H,1-5,10-11,13-14,16-19H2,(H,30,31)
InChIKeyDIRWUOIYQUUZLQ-UHFFFAOYSA-N
MW507.70 g/mol
LogP4.16
Rot. Bonds6

About 2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine

2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90752498) has the molecular formula C28H37N5O2S and a molecular weight of 507.70 g/mol. Its IUPAC name is 2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90752498
Molecular FormulaC28H37N5O2S
Molecular Weight507.70 g/mol
Exact Mass507.27
IUPAC Name2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccc(-c2ccnc3[nH]c(CC4CCCCN4C4CCNCC4)cc23)cc1)N1CCCC1
InChIInChI=1S/C28H37N5O2S/c34-36(35,32-16-3-4-17-32)25-8-6-21(7-9-25)26-12-15-30-28-27(26)20-22(31-28)19-24-5-1-2-18-33(24)23-10-13-29-14-11-23/h6-9,12,15,20,23-24,29H,1-5,10-11,13-14,16-19H2,(H,30,31)
InChIKeyDIRWUOIYQUUZLQ-UHFFFAOYSA-N
XLogP4.16
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.70
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanol
CID 24985458
2-benzyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 24985454
1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine
CID 59744485
2-(pyridin-4-yloxymethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59744372
2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59744392
4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid
CID 70922935
2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
CID 68634498
2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid
CID 68634599
1-pyridin-3-yl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 68633397
1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanol;2,2,2-trifluoroacetic acid
CID 68633501
[2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate
CID 87524415
[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol
CID 70922929

Frequently Asked Questions

What is the IUPAC name of 2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 90752498) is 2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccc(-c2ccnc3[nH]c(CC4CCCCN4C4CCNCC4)cc23)cc1)N1CCCC1.
What is the InChIKey of 2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is DIRWUOIYQUUZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2S/c34-36(35,32-16-3-4-17-32)25-8-6-21(7-9-25)26-12-15-30-28-27(26)20-22(31-28)19-24-5-1-2-18-33(24)23-10-13-29-14-11-23/h6-9,12,15,20,23-24,29H,1-5,10-11,13-14,16-19H2,(H,30,31).
What are the key properties of 2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 507.70 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90752498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).