4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one

C22H27ClN6O4S — CID 168964302

About 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one

4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one (PubChem CID 168964302) has the molecular formula C22H27ClN6O4S and a molecular weight of 507.02 g/mol. Its IUPAC name is 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one
• PubChem CID: 168964302
• Molecular Formula: C22H27ClN6O4S
• Molecular Weight: 507.02 g/mol
• Exact Mass: 506.15
• IUPAC Name: 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one
• SMILES: O=c1c(Cl)c(NC[C@H]2CCCOC2)cnn1C1CCN(S(=O)(=O)c2cc3cccnc3[nH]2)CC1
• InChI: InChI=1S/C22H27ClN6O4S/c23-20-18(25-12-15-3-2-10-33-14-15)13-26-29(22(20)30)17-5-8-28(9-6-17)34(31,32)19-11-16-4-1-7-24-21(16)27-19/h1,4,7,11,13,15,17,25H,2-3,5-6,8-10,12,14H2,(H,24,27)/t15-/m1/s1
• InChIKey: MKSPHCFYYLPJQP-OAHLLOKOSA-N
• XLogP: 2.64
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.02
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one?

The IUPAC name of 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one (CID 168964302) is 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one.

What is the SMILES notation for 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one?

The canonical SMILES for 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one is O=c1c(Cl)c(NC[C@H]2CCCOC2)cnn1C1CCN(S(=O)(=O)c2cc3cccnc3[nH]2)CC1.

What is the InChIKey of 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one?

The InChIKey is MKSPHCFYYLPJQP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27ClN6O4S/c23-20-18(25-12-15-3-2-10-33-14-15)13-26-29(22(20)30)17-5-8-28(9-6-17)34(31,32)19-11-16-4-1-7-24-21(16)27-19/h1,4,7,11,13,15,17,25H,2-3,5-6,8-10,12,14H2,(H,24,27)/t15-/m1/s1.

What are the key properties of 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one?

4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one has a molecular weight of 507.02 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one is sourced from PubChem (CID 168964302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).