(3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one

C22H32N4O4S — CID 159499729

About (3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one

(3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one (PubChem CID 159499729) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: (3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one
• PubChem CID: 159499729
• Molecular Formula: C22H32N4O4S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.21
• IUPAC Name: (3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one
• SMILES: CC(C)[C@@H](CO)CC(=O)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1
• InChI: InChI=1S/C22H32N4O4S/c1-15(2)17(14-27)10-21(28)25-12-18(13-25)31(29,30)26-8-5-16(6-9-26)20-11-24-22-19(20)4-3-7-23-22/h3-4,7,11,15-18,27H,5-6,8-10,12-14H2,1-2H3,(H,23,24)/t17-/m1/s1
• InChIKey: LZFPCKSKDZCZPY-QGZVFWFLSA-N
• XLogP: 1.94
• TPSA: 106.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one?

The IUPAC name of (3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one (CID 159499729) is (3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one.

What is the SMILES notation for (3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one?

The canonical SMILES for (3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one is CC(C)[C@@H](CO)CC(=O)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1.

What is the InChIKey of (3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one?

The InChIKey is LZFPCKSKDZCZPY-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-15(2)17(14-27)10-21(28)25-12-18(13-25)31(29,30)26-8-5-16(6-9-26)20-11-24-22-19(20)4-3-7-23-22/h3-4,7,11,15-18,27H,5-6,8-10,12-14H2,1-2H3,(H,23,24)/t17-/m1/s1.

What are the key properties of (3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one?

(3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one has a molecular weight of 448.59 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one is sourced from PubChem (CID 159499729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).