[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone

C62H73FN12O6 — CID 145329977

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone (PubChem CID 145329977) has the molecular formula C62H73FN12O6 and a molecular weight of 1101.34 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone
• PubChem CID: 145329977
• Molecular Formula: C62H73FN12O6
• Molecular Weight: 1101.34 g/mol
• Exact Mass: 1100.58
• IUPAC Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3Nc2ccc3cc(-c4nc5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)cc(OC)c5n4CC4CC(C)(OC)C4)n(CC4CC4)c3n2)cc2nc(-c3cc4ccc(C(C)(C)O)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C62H73FN12O6/c1-61(2,78)50-16-13-36-20-46(72(55(36)67-50)27-33-8-9-33)57-65-43-19-40(23-48(79-5)53(43)70(57)4)60(77)74-30-38-12-15-45(74)52(38)68-51-17-14-37-21-47(73(56(37)69-51)28-34-10-11-34)58-66-44-18-39(59(76)71-31-41(63)24-42(64)32-71)22-49(80-6)54(44)75(58)29-35-25-62(3,26-35)81-7/h13-14,16-23,33-35,38,41-42,45,52,78H,8-12,15,24-32,64H2,1-7H3,(H,68,69)/t35?,38-,41-,42-,45-,52-,62?/m1/s1
• InChIKey: MEPPQKXCRGTDTI-CIDJZGJRSA-N
• XLogP: 9.06
• TPSA: 197.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.34
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone?

The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone (CID 145329977) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone.

What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone?

The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3Nc2ccc3cc(-c4nc5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)cc(OC)c5n4CC4CC(C)(OC)C4)n(CC4CC4)c3n2)cc2nc(-c3cc4ccc(C(C)(C)O)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone?

The InChIKey is MEPPQKXCRGTDTI-CIDJZGJRSA-N. The full InChI is InChI=1S/C62H73FN12O6/c1-61(2,78)50-16-13-36-20-46(72(55(36)67-50)27-33-8-9-33)57-65-43-19-40(23-48(79-5)53(43)70(57)4)60(77)74-30-38-12-15-45(74)52(38)68-51-17-14-37-21-47(73(56(37)69-51)28-34-10-11-34)58-66-44-18-39(59(76)71-31-41(63)24-42(64)32-71)22-49(80-6)54(44)75(58)29-35-25-62(3,26-35)81-7/h13-14,16-23,33-35,38,41-42,45,52,78H,8-12,15,24-32,64H2,1-7H3,(H,68,69)/t35?,38-,41-,42-,45-,52-,62?/m1/s1.

What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone?

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone has a molecular weight of 1101.34 g/mol, XLogP of 9.06, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 145329977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).