1-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C37H40FN7O3 — CID 166494352

About 1-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 166494352) has the molecular formula C37H40FN7O3 and a molecular weight of 649.77 g/mol. Its IUPAC name is 1-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 166494352
• Molecular Formula: C37H40FN7O3
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.32
• IUPAC Name: 1-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cccc6c5CCN(C(C)=O)C6)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C37H40FN7O3/c1-21(46)43-12-11-28-24(18-43)5-4-6-29(28)30-10-9-23-14-32(45(35(23)40-30)17-22-7-8-22)36-41-31-13-25(15-33(48-3)34(31)42(36)2)37(47)44-19-26(38)16-27(39)20-44/h4-6,9-10,13-15,22,26-27H,7-8,11-12,16-20,39H2,1-3H3/t26-,27-/m1/s1
• InChIKey: XMVAZJFLSVZUDA-KAYWLYCHSA-N
• XLogP: 5.09
• TPSA: 111.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 166494352) is 1-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cccc6c5CCN(C(C)=O)C6)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 1-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is XMVAZJFLSVZUDA-KAYWLYCHSA-N. The full InChI is InChI=1S/C37H40FN7O3/c1-21(46)43-12-11-28-24(18-43)5-4-6-29(28)30-10-9-23-14-32(45(35(23)40-30)17-22-7-8-22)36-41-31-13-25(15-33(48-3)34(31)42(36)2)37(47)44-19-26(38)16-27(39)20-44/h4-6,9-10,13-15,22,26-27H,7-8,11-12,16-20,39H2,1-3H3/t26-,27-/m1/s1.

What are the key properties of 1-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

1-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 649.77 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 166494352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).