[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

C28H33FN6O2 — CID 156829194

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156829194) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
• PubChem CID: 156829194
• Molecular Formula: C28H33FN6O2
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.26
• IUPAC Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
• SMILES: Cc1c(-c2cc3ccc(C(C)(C)O)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
• InChI: InChI=1S/C28H33FN6O2/c1-16-22-8-6-19(27(36)33-14-20(29)11-21(30)15-33)13-35(22)32-25(16)23-10-18-7-9-24(28(2,3)37)31-26(18)34(23)12-17-4-5-17/h6-10,13,17,20-21,37H,4-5,11-12,14-15,30H2,1-3H3/t20-,21-/m1/s1
• InChIKey: POAWXFFJITUGHV-NHCUHLMSSA-N
• XLogP: 3.81
• TPSA: 101.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?

The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156829194) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.

What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?

The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is Cc1c(-c2cc3ccc(C(C)(C)O)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12.

What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?

The InChIKey is POAWXFFJITUGHV-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-16-22-8-6-19(27(36)33-14-20(29)11-21(30)15-33)13-35(22)32-25(16)23-10-18-7-9-24(28(2,3)37)31-26(18)34(23)12-17-4-5-17/h6-10,13,17,20-21,37H,4-5,11-12,14-15,30H2,1-3H3/t20-,21-/m1/s1.

What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 504.61 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156829194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).