[(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone

C27H30F2N6O3 — CID 129230155

About [(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone

[(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone (PubChem CID 129230155) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 129230155
• Molecular Formula: C27H30F2N6O3
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.23
• IUPAC Name: [(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone
• SMILES: CO[C@H]1CCN(C(=O)c2cc(OC(F)F)c3c(c2)nc(-c2cc4cccnc4n2CC2CC2)n3C)C[C@H]1N
• InChI: InChI=1S/C27H30F2N6O3/c1-33-23-19(32-25(33)20-11-16-4-3-8-31-24(16)35(20)13-15-5-6-15)10-17(12-22(23)38-27(28)29)26(36)34-9-7-21(37-2)18(30)14-34/h3-4,8,10-12,15,18,21,27H,5-7,9,13-14,30H2,1-2H3/t18-,21+/m1/s1
• InChIKey: QDWVZZZDNPKBPM-NQIIRXRSSA-N
• XLogP: 3.79
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone (CID 129230155) is [(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone is CO[C@H]1CCN(C(=O)c2cc(OC(F)F)c3c(c2)nc(-c2cc4cccnc4n2CC2CC2)n3C)C[C@H]1N.

What is the InChIKey of [(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is QDWVZZZDNPKBPM-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-33-23-19(32-25(33)20-11-16-4-3-8-31-24(16)35(20)13-15-5-6-15)10-17(12-22(23)38-27(28)29)26(36)34-9-7-21(37-2)18(30)14-34/h3-4,8,10-12,15,18,21,27H,5-7,9,13-14,30H2,1-2H3/t18-,21+/m1/s1.

What are the key properties of [(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone?

[(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 524.57 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 129230155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).