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

C51H55FN12O4 — CID 166764082

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-[6-[[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methoxy]-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
SMILESCOCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)ccc3n2C)cc2ccc(OCN[C@@H]3[C@@H]4CC[C@H]3N(C(=O)c3cc5nc(-c6cc7cccnc7n6CC6CC6)n(C)c5cc3F)C4)nc21
InChIInChI=1S/C51H55FN12O4/c1-59-39-13-10-32(50(65)61-17-5-7-34(53)27-61)20-37(39)56-48(59)42-22-31-12-15-44(58-47(31)62(42)18-19-67-3)68-28-55-45-33-11-14-40(45)64(26-33)51(66)35-23-38-41(24-36(35)52)60(2)49(57-38)43-21-30-6-4-16-54-46(30)63(43)25-29-8-9-29/h4,6,10,12-13,15-16,20-24,29,33-34,40,45,55H,5,7-9,11,14,17-19,25-28,53H2,1-3H3/t33-,34-,40-,45-/m1/s1
InChIKeyNKWXBSXXSHXWLI-OJUZKNKLSA-N
MW919.08 g/mol
LogP6.48
Rot. Bonds13

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

[(3R)-3-aminopiperidin-1-yl]-[2-[6-[[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methoxy]-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166764082) has the molecular formula C51H55FN12O4 and a molecular weight of 919.08 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[6-[[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methoxy]-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[2-[6-[[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methoxy]-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
PubChem CID166764082
Molecular FormulaC51H55FN12O4
Molecular Weight919.08 g/mol
Exact Mass918.45
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-[6-[[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methoxy]-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
SMILESCOCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)ccc3n2C)cc2ccc(OCN[C@@H]3[C@@H]4CC[C@H]3N(C(=O)c3cc5nc(-c6cc7cccnc7n6CC6CC6)n(C)c5cc3F)C4)nc21
InChIInChI=1S/C51H55FN12O4/c1-59-39-13-10-32(50(65)61-17-5-7-34(53)27-61)20-37(39)56-48(59)42-22-31-12-15-44(58-47(31)62(42)18-19-67-3)68-28-55-45-33-11-14-40(45)64(26-33)51(66)35-23-38-41(24-36(35)52)60(2)49(57-38)43-21-30-6-4-16-54-46(30)63(43)25-29-8-9-29/h4,6,10,12-13,15-16,20-24,29,33-34,40,45,55H,5,7-9,11,14,17-19,25-28,53H2,1-3H3/t33-,34-,40-,45-/m1/s1
InChIKeyNKWXBSXXSHXWLI-OJUZKNKLSA-N
XLogP6.48
TPSA168.41 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.08
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3R)-3-aminopiperidin-1-yl]-[2-[6-[[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]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 [(3R)-3-aminopiperidin-1-yl]-[2-[6-[[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methoxy]-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[6-[[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methoxy]-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (CID 166764082) is [(3R)-3-aminopiperidin-1-yl]-[2-[6-[[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methoxy]-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[6-[[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methoxy]-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[6-[[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methoxy]-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is COCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)ccc3n2C)cc2ccc(OCN[C@@H]3[C@@H]4CC[C@H]3N(C(=O)c3cc5nc(-c6cc7cccnc7n6CC6CC6)n(C)c5cc3F)C4)nc21.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[6-[[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methoxy]-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is NKWXBSXXSHXWLI-OJUZKNKLSA-N. The full InChI is InChI=1S/C51H55FN12O4/c1-59-39-13-10-32(50(65)61-17-5-7-34(53)27-61)20-37(39)56-48(59)42-22-31-12-15-44(58-47(31)62(42)18-19-67-3)68-28-55-45-33-11-14-40(45)64(26-33)51(66)35-23-38-41(24-36(35)52)60(2)49(57-38)43-21-30-6-4-16-54-46(30)63(43)25-29-8-9-29/h4,6,10,12-13,15-16,20-24,29,33-34,40,45,55H,5,7-9,11,14,17-19,25-28,53H2,1-3H3/t33-,34-,40-,45-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[6-[[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methoxy]-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[2-[6-[[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methoxy]-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 919.08 g/mol, XLogP of 6.48, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-[6-[[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methoxy]-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166764082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).