[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C32H35FN8O2 — CID 166494093

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166494093) has the molecular formula C32H35FN8O2 and a molecular weight of 582.68 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 166494093
• Molecular Formula: C32H35FN8O2
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.29
• IUPAC Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(Nc5ccnc(C)c5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C32H35FN8O2/c1-18-10-24(8-9-35-18)36-28-7-6-20-12-26(41(30(20)38-28)15-19-4-5-19)31-37-25-11-21(13-27(43-3)29(25)39(31)2)32(42)40-16-22(33)14-23(34)17-40/h6-13,19,22-23H,4-5,14-17,34H2,1-3H3,(H,35,36,38)/t22-,23-/m1/s1
• InChIKey: AODDCABRQMJQRG-DHIUTWEWSA-N
• XLogP: 4.97
• TPSA: 116.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166494093) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(Nc5ccnc(C)c5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is AODDCABRQMJQRG-DHIUTWEWSA-N. The full InChI is InChI=1S/C32H35FN8O2/c1-18-10-24(8-9-35-18)36-28-7-6-20-12-26(41(30(20)38-28)15-19-4-5-19)31-37-25-11-21(13-27(43-3)29(25)39(31)2)32(42)40-16-22(33)14-23(34)17-40/h6-13,19,22-23H,4-5,14-17,34H2,1-3H3,(H,35,36,38)/t22-,23-/m1/s1.

What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 582.68 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166494093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).