[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(1H-pyrazol-4-ylmethyl)benzimidazol-5-yl]methanone

C29H31FN8O2 — CID 166017227

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(1H-pyrazol-4-ylmethyl)benzimidazol-5-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(1H-pyrazol-4-ylmethyl)benzimidazol-5-yl]methanone (PubChem CID 166017227) has the molecular formula C29H31FN8O2 and a molecular weight of 542.62 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(1H-pyrazol-4-ylmethyl)benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(1H-pyrazol-4-ylmethyl)benzimidazol-5-yl]methanone
• PubChem CID: 166017227
• Molecular Formula: C29H31FN8O2
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.26
• IUPAC Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(1H-pyrazol-4-ylmethyl)benzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(Cc3cn[nH]c3)c12
• InChI: InChI=1S/C29H31FN8O2/c1-40-25-9-20(29(39)36-15-21(30)10-22(31)16-36)7-23-26(25)38(14-18-11-33-34-12-18)28(35-23)24-8-19-3-2-6-32-27(19)37(24)13-17-4-5-17/h2-3,6-9,11-12,17,21-22H,4-5,10,13-16,31H2,1H3,(H,33,34)/t21-,22-/m1/s1
• InChIKey: GJEFDHHPGAAPAV-FGZHOGPDSA-N
• XLogP: 3.75
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-7-methoxy-1-(1H-pyrazol-4-ylmethyl)benzimidazol-5-yl]methanone?

The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(1H-pyrazol-4-ylmethyl)benzimidazol-5-yl]methanone (CID 166017227) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(1H-pyrazol-4-ylmethyl)benzimidazol-5-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]-7-methoxy-1-(1H-pyrazol-4-ylmethyl)benzimidazol-5-yl]methanone?

The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(1H-pyrazol-4-ylmethyl)benzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(Cc3cn[nH]c3)c12.

What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(1H-pyrazol-4-ylmethyl)benzimidazol-5-yl]methanone?

The InChIKey is GJEFDHHPGAAPAV-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H31FN8O2/c1-40-25-9-20(29(39)36-15-21(30)10-22(31)16-36)7-23-26(25)38(14-18-11-33-34-12-18)28(35-23)24-8-19-3-2-6-32-27(19)37(24)13-17-4-5-17/h2-3,6-9,11-12,17,21-22H,4-5,10,13-16,31H2,1H3,(H,33,34)/t21-,22-/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]-7-methoxy-1-(1H-pyrazol-4-ylmethyl)benzimidazol-5-yl]methanone?

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(1H-pyrazol-4-ylmethyl)benzimidazol-5-yl]methanone has a molecular weight of 542.62 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-7-methoxy-1-(1H-pyrazol-4-ylmethyl)benzimidazol-5-yl]methanone is sourced from PubChem (CID 166017227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).