LDGNVDRNFHAHSO-ZBZFEUSTSA-N

C₅₆H₅₈F₄N₁₂O₄ — CID 145329897

About LDGNVDRNFHAHSO-ZBZFEUSTSA-N

LDGNVDRNFHAHSO-ZBZFEUSTSA-N (PubChem CID 145329897) has the molecular formula C₅₆H₅₈F₄N₁₂O₄ and a molecular weight of 1039.15 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(2,2-difluoroethyl)-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-1-(2,2-difluoroethyl)-7-methoxybenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: LDGNVDRNFHAHSO-ZBZFEUSTSA-N
• PubChem CID: 145329897
• Molecular Formula: C₅₆H₅₈F₄N₁₂O₄
• Molecular Weight: 1039.15 g/mol
• Exact Mass: 1038.46
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(2,2-difluoroethyl)-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-1-(2,2-difluoroethyl)-7-methoxybenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cc(N[C@@H]5[C@@H]6CC[C@H]5N(C(=O)c5cc(OC)c7c(c5)nc(-c5cc8cccnc8n5CC5CC5)n7CC(F)F)C6)cnc4n3CC3CC3)n(CC(F)F)c12
• InChI: InChI=1S/C56H58F4N12O4/c1-75-43-19-34(55(73)69-24-31-9-11-39(69)47(31)61)15-37-50(43)72(27-46(59)60)54(66-37)42-18-33-14-36(21-63-52(33)68(42)23-29-7-8-29)64-48-32-10-12-40(48)70(25-32)56(74)35-16-38-49(44(20-35)76-2)71(26-45(57)58)53(65-38)41-17-30-4-3-13-62-51(30)67(41)22-28-5-6-28/h3-4,13-21,28-29,31-32,39-40,45-48,64H,5-12,22-27,61H2,1-2H3/t31-,32-,39-,40-,47-,48-/m1/s1
• InChIKey: LDGNVDRNFHAHSO-ZBZFEUSTSA-N
• XLogP: 9.06
• TPSA: 168.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.15
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of LDGNVDRNFHAHSO-ZBZFEUSTSA-N?

The IUPAC name of LDGNVDRNFHAHSO-ZBZFEUSTSA-N (CID 145329897) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(2,2-difluoroethyl)-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-1-(2,2-difluoroethyl)-7-methoxybenzimidazol-5-yl]methanone.

What is the SMILES notation for LDGNVDRNFHAHSO-ZBZFEUSTSA-N?

The canonical SMILES for LDGNVDRNFHAHSO-ZBZFEUSTSA-N is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cc(N[C@@H]5[C@@H]6CC[C@H]5N(C(=O)c5cc(OC)c7c(c5)nc(-c5cc8cccnc8n5CC5CC5)n7CC(F)F)C6)cnc4n3CC3CC3)n(CC(F)F)c12.

What is the InChIKey of LDGNVDRNFHAHSO-ZBZFEUSTSA-N?

The InChIKey is LDGNVDRNFHAHSO-ZBZFEUSTSA-N. The full InChI is InChI=1S/C56H58F4N12O4/c1-75-43-19-34(55(73)69-24-31-9-11-39(69)47(31)61)15-37-50(43)72(27-46(59)60)54(66-37)42-18-33-14-36(21-63-52(33)68(42)23-29-7-8-29)64-48-32-10-12-40(48)70(25-32)56(74)35-16-38-49(44(20-35)76-2)71(26-45(57)58)53(65-38)41-17-30-4-3-13-62-51(30)67(41)22-28-5-6-28/h3-4,13-21,28-29,31-32,39-40,45-48,64H,5-12,22-27,61H2,1-2H3/t31-,32-,39-,40-,47-,48-/m1/s1.

What are the key properties of LDGNVDRNFHAHSO-ZBZFEUSTSA-N?

LDGNVDRNFHAHSO-ZBZFEUSTSA-N has a molecular weight of 1039.15 g/mol, XLogP of 9.06, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for LDGNVDRNFHAHSO-ZBZFEUSTSA-N is sourced from PubChem (CID 145329897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145329897 — identifiers, structure, computed properties (public domain)

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