N-[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]-2-pyridinyl]acetamide

C33H35FN8O3 — CID 166493848

About N-[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]-2-pyridinyl]acetamide

N-[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]-2-pyridinyl]acetamide (PubChem CID 166493848) has the molecular formula C33H35FN8O3 and a molecular weight of 610.69 g/mol. Its IUPAC name is N-[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]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[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]-2-pyridinyl]acetamide
• PubChem CID: 166493848
• Molecular Formula: C33H35FN8O3
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.28
• IUPAC Name: N-[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]-2-pyridinyl]acetamide
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(NC(C)=O)nc5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C33H35FN8O3/c1-18(43)37-29-9-7-21(14-36-29)25-8-6-20-11-27(42(31(20)38-25)15-19-4-5-19)32-39-26-10-22(12-28(45-3)30(26)40(32)2)33(44)41-16-23(34)13-24(35)17-41/h6-12,14,19,23-24H,4-5,13,15-17,35H2,1-3H3,(H,36,37,43)/t23-,24-/m1/s1
• InChIKey: IPOLRAWIILPNHR-DNQXCXABSA-N
• XLogP: 4.54
• TPSA: 133.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[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]-2-pyridinyl]acetamide?

The IUPAC name of N-[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]-2-pyridinyl]acetamide (CID 166493848) is N-[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]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[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]-2-pyridinyl]acetamide?

The canonical SMILES for N-[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]-2-pyridinyl]acetamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(NC(C)=O)nc5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of N-[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]-2-pyridinyl]acetamide?

The InChIKey is IPOLRAWIILPNHR-DNQXCXABSA-N. The full InChI is InChI=1S/C33H35FN8O3/c1-18(43)37-29-9-7-21(14-36-29)25-8-6-20-11-27(42(31(20)38-25)15-19-4-5-19)32-39-26-10-22(12-28(45-3)30(26)40(32)2)33(44)41-16-23(34)13-24(35)17-41/h6-12,14,19,23-24H,4-5,13,15-17,35H2,1-3H3,(H,36,37,43)/t23-,24-/m1/s1.

What are the key properties of N-[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]-2-pyridinyl]acetamide?

N-[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]-2-pyridinyl]acetamide has a molecular weight of 610.69 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-2-pyridinyl]acetamide is sourced from PubChem (CID 166493848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).