[(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C56H60F4N12O5 — CID 145329940

About [(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 145329940) has the molecular formula C56H60F4N12O5 and a molecular weight of 1057.17 g/mol. Its IUPAC name is [(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 145329940
• Molecular Formula: C56H60F4N12O5
• Molecular Weight: 1057.17 g/mol
• Exact Mass: 1056.47
• IUPAC Name: [(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: CCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c3n2C2CC(OC)C2)cc2cc(N[C@@H]3C[C@@H](F)CN(C(=O)c4cc(OC)c5c(c4)nc(-c4cc6ccc(C(F)(F)F)nc6n4CC4CC4)n5C)C3)cnc21
• InChI: InChI=1S/C56H60F4N12O5/c1-6-69-43(53-65-40-15-33(55(74)71-25-30-9-11-41(71)47(30)61)19-45(77-5)49(40)72(53)37-21-38(22-37)75-3)17-31-13-35(23-62-50(31)69)63-36-20-34(57)26-68(27-36)54(73)32-14-39-48(44(18-32)76-4)67(2)52(64-39)42-16-29-10-12-46(56(58,59)60)66-51(29)70(42)24-28-7-8-28/h10,12-19,23,28,30,34,36-38,41,47,63H,6-9,11,20-22,24-27,61H2,1-5H3/t30-,34-,36-,37?,38?,41-,47-/m1/s1
• InChIKey: ZOOSWQRLNNZIAI-IARWKDJISA-N
• XLogP: 9.00
• TPSA: 177.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.17
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 145329940) is [(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is CCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c3n2C2CC(OC)C2)cc2cc(N[C@@H]3C[C@@H](F)CN(C(=O)c4cc(OC)c5c(c4)nc(-c4cc6ccc(C(F)(F)F)nc6n4CC4CC4)n5C)C3)cnc21.

What is the InChIKey of [(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is ZOOSWQRLNNZIAI-IARWKDJISA-N. The full InChI is InChI=1S/C56H60F4N12O5/c1-6-69-43(53-65-40-15-33(55(74)71-25-30-9-11-41(71)47(30)61)19-45(77-5)49(40)72(53)37-21-38(22-37)75-3)17-31-13-35(23-62-50(31)69)63-36-20-34(57)26-68(27-36)54(73)32-14-39-48(44(18-32)76-4)67(2)52(64-39)42-16-29-10-12-46(56(58,59)60)66-51(29)70(42)24-28-7-8-28/h10,12-19,23,28,30,34,36-38,41,47,63H,6-9,11,20-22,24-27,61H2,1-5H3/t30-,34-,36-,37?,38?,41-,47-/m1/s1.

What are the key properties of [(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 1057.17 g/mol, XLogP of 9.00, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 145329940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).