[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone

C31H34FN7O2 — CID 166017450

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone (PubChem CID 166017450) has the molecular formula C31H34FN7O2 and a molecular weight of 555.66 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone
• PubChem CID: 166017450
• Molecular Formula: C31H34FN7O2
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.28
• IUPAC Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(Cc3ccnn3C)c12
• InChI: InChI=1S/C31H34FN7O2/c1-36-24(9-10-34-36)18-39-29-25(11-21(13-28(29)41-2)31(40)37-16-22(32)14-23(33)17-37)35-30(39)27-12-20-5-3-4-6-26(20)38(27)15-19-7-8-19/h3-6,9-13,19,22-23H,7-8,14-18,33H2,1-2H3/t22-,23-/m1/s1
• InChIKey: AKQULLWPXQMEHD-DHIUTWEWSA-N
• XLogP: 4.37
• TPSA: 96.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
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)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone?

The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone (CID 166017450) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone.

What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone?

The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(Cc3ccnn3C)c12.

What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone?

The InChIKey is AKQULLWPXQMEHD-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H34FN7O2/c1-36-24(9-10-34-36)18-39-29-25(11-21(13-28(29)41-2)31(40)37-16-22(32)14-23(33)17-37)35-30(39)27-12-20-5-3-4-6-26(20)38(27)15-19-7-8-19/h3-6,9-13,19,22-23H,7-8,14-18,33H2,1-2H3/t22-,23-/m1/s1.

What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone?

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone has a molecular weight of 555.66 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 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)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 166017450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).