[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[4-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C29H32FN7O2S — CID 146362083

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[4-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[4-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 146362083) has the molecular formula C29H32FN7O2S and a molecular weight of 561.69 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[4-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[4-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 146362083
• Molecular Formula: C29H32FN7O2S
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.23
• IUPAC Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[4-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4scc(-c5cnn(C)c5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C29H32FN7O2S/c1-34-12-18(10-32-34)21-15-40-25-9-23(37(26(21)25)11-16-4-5-16)28-33-22-6-17(7-24(39-3)27(22)35(28)2)29(38)36-13-19(30)8-20(31)14-36/h6-7,9-10,12,15-16,19-20H,4-5,8,11,13-14,31H2,1-3H3/t19-,20-/m1/s1
• InChIKey: WSESUCNWWBAUIH-WOJBJXKFSA-N
• XLogP: 4.59
• TPSA: 96.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[4-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[4-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 146362083) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[4-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[4-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[4-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4scc(-c5cnn(C)c5)c4n3CC3CC3)n(C)c12.

What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[4-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is WSESUCNWWBAUIH-WOJBJXKFSA-N. The full InChI is InChI=1S/C29H32FN7O2S/c1-34-12-18(10-32-34)21-15-40-25-9-23(37(26(21)25)11-16-4-5-16)28-33-22-6-17(7-24(39-3)27(22)35(28)2)29(38)36-13-19(30)8-20(31)14-36/h6-7,9-10,12,15-16,19-20H,4-5,8,11,13-14,31H2,1-3H3/t19-,20-/m1/s1.

What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[4-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[4-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 561.69 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 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-[4-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 146362083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).