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

C26H27FN4O2 — CID 156828960

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

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-1-benzofuran-6-yl]methanone (PubChem CID 156828960) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-1-benzofuran-6-yl]methanone.

Molecular Properties

• Compound Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-1-benzofuran-6-yl]methanone
• PubChem CID: 156828960
• Molecular Formula: C26H27FN4O2
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.21
• IUPAC Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-1-benzofuran-6-yl]methanone
• SMILES: Cc1c(-c2cc3cccnc3n2CC2CC2)oc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
• InChI: InChI=1S/C26H27FN4O2/c1-15-21-7-6-18(26(32)30-13-19(27)11-20(28)14-30)10-23(21)33-24(15)22-9-17-3-2-8-29-25(17)31(22)12-16-4-5-16/h2-3,6-10,16,19-20H,4-5,11-14,28H2,1H3/t19-,20-/m1/s1
• InChIKey: AOPRHCXTDZOPCA-WOJBJXKFSA-N
• XLogP: 4.68
• TPSA: 77.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-1-benzofuran-6-yl]methanone (CID 156828960) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-1-benzofuran-6-yl]methanone.

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

The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-1-benzofuran-6-yl]methanone is Cc1c(-c2cc3cccnc3n2CC2CC2)oc2cc(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)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-1-benzofuran-6-yl]methanone?

The InChIKey is AOPRHCXTDZOPCA-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-15-21-7-6-18(26(32)30-13-19(27)11-20(28)14-30)10-23(21)33-24(15)22-9-17-3-2-8-29-25(17)31(22)12-16-4-5-16/h2-3,6-10,16,19-20H,4-5,11-14,28H2,1H3/t19-,20-/m1/s1.

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

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-1-benzofuran-6-yl]methanone has a molecular weight of 446.53 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-1-benzofuran-6-yl]methanone is sourced from PubChem (CID 156828960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).