2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine

C22H23N5O2S — CID 59744392

IUPAC2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccnn1Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2[nH]1
InChIInChI=1S/C22H23N5O2S/c1-16-8-11-24-27(16)15-18-14-21-20(9-10-23-22(21)25-18)17-4-6-19(7-5-17)30(28,29)26-12-2-3-13-26/h4-11,14H,2-3,12-13,15H2,1H3,(H,23,25)
InChIKeyDZEZWJLBGDWMHJ-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.57
Rot. Bonds5

About 2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine

2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 59744392) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID59744392
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccnn1Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2[nH]1
InChIInChI=1S/C22H23N5O2S/c1-16-8-11-24-27(16)15-18-14-21-20(9-10-23-22(21)25-18)17-4-6-19(7-5-17)30(28,29)26-12-2-3-13-26/h4-11,14H,2-3,12-13,15H2,1H3,(H,23,25)
InChIKeyDZEZWJLBGDWMHJ-UHFFFAOYSA-N
XLogP3.57
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
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
2-(pyridin-4-yloxymethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59744372
1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine
CID 59744485
4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid
CID 70922935
2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid
CID 68634599
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-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 90752498
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)-2-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
CID 68635063

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 59744392) is 2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine is Cc1ccnn1Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2[nH]1.
What is the InChIKey of 2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is DZEZWJLBGDWMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-16-8-11-24-27(16)15-18-14-21-20(9-10-23-22(21)25-18)17-4-6-19(7-5-17)30(28,29)26-12-2-3-13-26/h4-11,14H,2-3,12-13,15H2,1H3,(H,23,25).
What are the key properties of 2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 421.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59744392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).