[(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone

C53H54FN11O4 — CID 145329876

IUPAC[(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
SMILESCOCCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5Nc4cnc5c(c4)cc(-c4nc6cc(C(=O)N7C[C@H]8CC9C[C@@H]7[C@H]98)cc(F)c6n4C)n5CC4CC4)ccc3n2C)cc2ccc(OC)nc21
InChIInChI=1S/C53H54FN11O4/c1-60-39-10-7-29(18-37(39)57-50(60)42-20-28-9-12-44(69-4)59-49(28)62(42)13-14-68-3)52(66)64-25-30-8-11-40(64)46(30)56-35-16-32-22-43(63(24-27-5-6-27)48(32)55-23-35)51-58-38-19-33(17-36(54)47(38)61(51)2)53(67)65-26-34-15-31-21-41(65)45(31)34/h7,9-10,12,16-20,22-23,27,30-31,34,40-41,45-46,56H,5-6,8,11,13-15,21,24-26H2,1-4H3/t30-,31?,34-,40-,41-,45-,46-/m1/s1
InChIKeyYZBUEAIIZFOICT-HRLQIQGCSA-N
MW928.09 g/mol
LogP7.89
Rot. Bonds12

About [(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (PubChem CID 145329876) has the molecular formula C53H54FN11O4 and a molecular weight of 928.09 g/mol. Its IUPAC name is [(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
PubChem CID145329876
Molecular FormulaC53H54FN11O4
Molecular Weight928.09 g/mol
Exact Mass927.43
IUPAC Name[(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
SMILESCOCCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5Nc4cnc5c(c4)cc(-c4nc6cc(C(=O)N7C[C@H]8CC9C[C@@H]7[C@H]98)cc(F)c6n4C)n5CC4CC4)ccc3n2C)cc2ccc(OC)nc21
InChIInChI=1S/C53H54FN11O4/c1-60-39-10-7-29(18-37(39)57-50(60)42-20-28-9-12-44(69-4)59-49(28)62(42)13-14-68-3)52(66)64-25-30-8-11-40(64)46(30)56-35-16-32-22-43(63(24-27-5-6-27)48(32)55-23-35)51-58-38-19-33(17-36(54)47(38)61(51)2)53(67)65-26-34-15-31-21-41(65)45(31)34/h7,9-10,12,16-20,22-23,27,30-31,34,40-41,45-46,56H,5-6,8,11,13-15,21,24-26H2,1-4H3/t30-,31?,34-,40-,41-,45-,46-/m1/s1
InChIKeyYZBUEAIIZFOICT-HRLQIQGCSA-N
XLogP7.89
TPSA142.39 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.09
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (CID 145329876) is [(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is COCCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5Nc4cnc5c(c4)cc(-c4nc6cc(C(=O)N7C[C@H]8CC9C[C@@H]7[C@H]98)cc(F)c6n4C)n5CC4CC4)ccc3n2C)cc2ccc(OC)nc21.
What is the InChIKey of [(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is YZBUEAIIZFOICT-HRLQIQGCSA-N. The full InChI is InChI=1S/C53H54FN11O4/c1-60-39-10-7-29(18-37(39)57-50(60)42-20-28-9-12-44(69-4)59-49(28)62(42)13-14-68-3)52(66)64-25-30-8-11-40(64)46(30)56-35-16-32-22-43(63(24-27-5-6-27)48(32)55-23-35)51-58-38-19-33(17-36(54)47(38)61(51)2)53(67)65-26-34-15-31-21-41(65)45(31)34/h7,9-10,12,16-20,22-23,27,30-31,34,40-41,45-46,56H,5-6,8,11,13-15,21,24-26H2,1-4H3/t30-,31?,34-,40-,41-,45-,46-/m1/s1.
What are the key properties of [(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
[(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 928.09 g/mol, XLogP of 7.89, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,7R)-7-[[2-[5-[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octane-6-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 145329876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).