1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

C27H31N5O3S — CID 118676683

IUPAC1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESO=S(=O)(c1ccccc1)N1CCC(Cn2ccc3nc(-c4cnn(C5CCCCO5)c4)ccc32)CC1
InChIInChI=1S/C27H31N5O3S/c33-36(34,23-6-2-1-3-7-23)31-15-11-21(12-16-31)19-30-14-13-25-26(30)10-9-24(29-25)22-18-28-32(20-22)27-8-4-5-17-35-27/h1-3,6-7,9-10,13-14,18,20-21,27H,4-5,8,11-12,15-17,19H2
InChIKeyHGBNDWBHFSKJEC-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.70
Rot. Bonds6

About 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (PubChem CID 118676683) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
PubChem CID118676683
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESO=S(=O)(c1ccccc1)N1CCC(Cn2ccc3nc(-c4cnn(C5CCCCO5)c4)ccc32)CC1
InChIInChI=1S/C27H31N5O3S/c33-36(34,23-6-2-1-3-7-23)31-15-11-21(12-16-31)19-30-14-13-25-26(30)10-9-24(29-25)22-18-28-32(20-22)27-8-4-5-17-35-27/h1-3,6-7,9-10,13-14,18,20-21,27H,4-5,8,11-12,15-17,19H2
InChIKeyHGBNDWBHFSKJEC-UHFFFAOYSA-N
XLogP4.70
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (CID 118676683) is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is O=S(=O)(c1ccccc1)N1CCC(Cn2ccc3nc(-c4cnn(C5CCCCO5)c4)ccc32)CC1.
What is the InChIKey of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The InChIKey is HGBNDWBHFSKJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c33-36(34,23-6-2-1-3-7-23)31-15-11-21(12-16-31)19-30-14-13-25-26(30)10-9-24(29-25)22-18-28-32(20-22)27-8-4-5-17-35-27/h1-3,6-7,9-10,13-14,18,20-21,27H,4-5,8,11-12,15-17,19H2.
What are the key properties of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine has a molecular weight of 505.64 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118676683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).