(4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone

C22H20F2N6O3 — CID 156811083

About (4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone

(4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone (PubChem CID 156811083) has the molecular formula C22H20F2N6O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: (4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
• PubChem CID: 156811083
• Molecular Formula: C22H20F2N6O3
• Molecular Weight: 454.44 g/mol
• Exact Mass: 454.16
• IUPAC Name: (4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
• SMILES: O=C(c1cnc2c(ccn2-c2cncc(NC(O)c3ccno3)c2)c1)N1CCC(F)(F)CC1
• InChI: InChI=1S/C22H20F2N6O3/c23-22(24)3-7-29(8-4-22)21(32)15-9-14-2-6-30(19(14)26-11-15)17-10-16(12-25-13-17)28-20(31)18-1-5-27-33-18/h1-2,5-6,9-13,20,28,31H,3-4,7-8H2
• InChIKey: HQEUUXYVYVMDQR-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 109.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.44
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?

The IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone (CID 156811083) is (4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone.

What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?

The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone is O=C(c1cnc2c(ccn2-c2cncc(NC(O)c3ccno3)c2)c1)N1CCC(F)(F)CC1.

What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?

The InChIKey is HQEUUXYVYVMDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O3/c23-22(24)3-7-29(8-4-22)21(32)15-9-14-2-6-30(19(14)26-11-15)17-10-16(12-25-13-17)28-20(31)18-1-5-27-33-18/h1-2,5-6,9-13,20,28,31H,3-4,7-8H2.

What are the key properties of (4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?

(4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone has a molecular weight of 454.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone is sourced from PubChem (CID 156811083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).