[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C39H43N9O2S — CID 167416844

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

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 167416844) has the molecular formula C39H43N9O2S and a molecular weight of 701.90 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 167416844
• Molecular Formula: C39H43N9O2S
• Molecular Weight: 701.90 g/mol
• Exact Mass: 701.33
• IUPAC Name: [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc(-c5cccnc5-c5csc(N6CCCCC6)n5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C39H43N9O2S/c1-45-35-30(18-26(20-33(35)50-2)38(49)47-17-7-8-27(40)22-47)43-37(45)32-19-25-12-13-29(42-36(25)48(32)21-24-10-11-24)28-9-6-14-41-34(28)31-23-51-39(44-31)46-15-4-3-5-16-46/h6,9,12-14,18-20,23-24,27H,3-5,7-8,10-11,15-17,21-22,40H2,1-2H3/t27-/m1/s1
• InChIKey: WAGXVGPLXAWXFS-HHHXNRCGSA-N
• XLogP: 6.75
• TPSA: 120.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.90
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 167416844) is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

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

The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc(-c5cccnc5-c5csc(N6CCCCC6)n5)nc4n3CC3CC3)n(C)c12.

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

The InChIKey is WAGXVGPLXAWXFS-HHHXNRCGSA-N. The full InChI is InChI=1S/C39H43N9O2S/c1-45-35-30(18-26(20-33(35)50-2)38(49)47-17-7-8-27(40)22-47)43-37(45)32-19-25-12-13-29(42-36(25)48(32)21-24-10-11-24)28-9-6-14-41-34(28)31-23-51-39(44-31)46-15-4-3-5-16-46/h6,9,12-14,18-20,23-24,27H,3-5,7-8,10-11,15-17,21-22,40H2,1-2H3/t27-/m1/s1.

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

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 701.90 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 167416844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).