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]-4-chloro-2-pyridinyl]acetamide

C33H34ClFN8O3 — CID 166494424

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]-4-chloro-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]-4-chloro-2-pyridinyl]acetamide (PubChem CID 166494424) has the molecular formula C33H34ClFN8O3 and a molecular weight of 645.14 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]-4-chloro-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]-4-chloro-2-pyridinyl]acetamide
• PubChem CID: 166494424
• Molecular Formula: C33H34ClFN8O3
• Molecular Weight: 645.14 g/mol
• Exact Mass: 644.24
• 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]-4-chloro-2-pyridinyl]acetamide
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cnc(NC(C)=O)cc5Cl)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C33H34ClFN8O3/c1-17(44)38-29-12-24(34)23(13-37-29)25-7-6-19-9-27(43(31(19)39-25)14-18-4-5-18)32-40-26-8-20(10-28(46-3)30(26)41(32)2)33(45)42-15-21(35)11-22(36)16-42/h6-10,12-13,18,21-22H,4-5,11,14-16,36H2,1-3H3,(H,37,38,44)/t21-,22-/m1/s1
• InChIKey: GGJHTZSDTYMQAL-FGZHOGPDSA-N
• XLogP: 5.19
• TPSA: 133.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.14
LogP ≤ 5	5.19
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]-4-chloro-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]-4-chloro-2-pyridinyl]acetamide (CID 166494424) 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]-4-chloro-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]-4-chloro-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]-4-chloro-2-pyridinyl]acetamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cnc(NC(C)=O)cc5Cl)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]-4-chloro-2-pyridinyl]acetamide?

The InChIKey is GGJHTZSDTYMQAL-FGZHOGPDSA-N. The full InChI is InChI=1S/C33H34ClFN8O3/c1-17(44)38-29-12-24(34)23(13-37-29)25-7-6-19-9-27(43(31(19)39-25)14-18-4-5-18)32-40-26-8-20(10-28(46-3)30(26)41(32)2)33(45)42-15-21(35)11-22(36)16-42/h6-10,12-13,18,21-22H,4-5,11,14-16,36H2,1-3H3,(H,37,38,44)/t21-,22-/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]-4-chloro-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]-4-chloro-2-pyridinyl]acetamide has a molecular weight of 645.14 g/mol, XLogP of 5.19, 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]-4-chloro-2-pyridinyl]acetamide is sourced from PubChem (CID 166494424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).