[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone

C24H23ClF2N4O3S — CID 156811097

About [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone

[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 156811097) has the molecular formula C24H23ClF2N4O3S and a molecular weight of 520.99 g/mol. Its IUPAC name is [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

• Compound Name: [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
• PubChem CID: 156811097
• Molecular Formula: C24H23ClF2N4O3S
• Molecular Weight: 520.99 g/mol
• Exact Mass: 520.11
• IUPAC Name: [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
• SMILES: O=C(c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1)N1CCS(=O)CC1
• InChI: InChI=1S/C24H23ClF2N4O3S/c25-19-12-17(22(32)30-7-9-35(34)10-8-30)13-20(14-19)31-4-1-16-11-18(15-28-21(16)31)23(33)29-5-2-24(26,27)3-6-29/h1,4,11-15H,2-3,5-10H2
• InChIKey: OZCYFUBJALDIJC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 75.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.99
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?

The IUPAC name of [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone (CID 156811097) is [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone.

What is the SMILES notation for [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?

The canonical SMILES for [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone is O=C(c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1)N1CCS(=O)CC1.

What is the InChIKey of [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?

The InChIKey is OZCYFUBJALDIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N4O3S/c25-19-12-17(22(32)30-7-9-35(34)10-8-30)13-20(14-19)31-4-1-16-11-18(15-28-21(16)31)23(33)29-5-2-24(26,27)3-6-29/h1,4,11-15H,2-3,5-10H2.

What are the key properties of [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?

[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 520.99 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 156811097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).