1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one

C23H28N4O3S2 — CID 158241828

IUPAC1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C23H28N4O3S2/c28-22(7-1-4-18-5-3-13-31-18)26-15-19(16-26)32(29,30)27-11-8-17(9-12-27)21-14-25-23-20(21)6-2-10-24-23/h2-3,5-6,10,13-14,17,19H,1,4,7-9,11-12,15-16H2,(H,24,25)
InChIKeyGFQBLCJDYHPQPK-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.37
Rot. Bonds7

About 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 158241828) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID158241828
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C23H28N4O3S2/c28-22(7-1-4-18-5-3-13-31-18)26-15-19(16-26)32(29,30)27-11-8-17(9-12-27)21-14-25-23-20(21)6-2-10-24-23/h2-3,5-6,10,13-14,17,19H,1,4,7-9,11-12,15-16H2,(H,24,25)
InChIKeyGFQBLCJDYHPQPK-UHFFFAOYSA-N
XLogP3.37
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 158241828) is 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1.
What is the InChIKey of 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is GFQBLCJDYHPQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c28-22(7-1-4-18-5-3-13-31-18)26-15-19(16-26)32(29,30)27-11-8-17(9-12-27)21-14-25-23-20(21)6-2-10-24-23/h2-3,5-6,10,13-14,17,19H,1,4,7-9,11-12,15-16H2,(H,24,25).
What are the key properties of 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 472.64 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 158241828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).