ethyl 2-[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]acetate

C35H38FN7O4 — CID 166493840

IUPACethyl 2-[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]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc3cc(-c4nc5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)cc(OC)c5n4C)n(CC4CC4)c3n2)cn1
InChIInChI=1S/C35H38FN7O4/c1-4-47-31(44)15-26-9-7-22(16-38-26)27-10-8-21-12-29(43(33(21)39-27)17-20-5-6-20)34-40-28-11-23(13-30(46-3)32(28)41(34)2)35(45)42-18-24(36)14-25(37)19-42/h7-13,16,20,24-25H,4-6,14-15,17-19,37H2,1-3H3/t24-,25-/m1/s1
InChIKeyYPOPORNRHOZNPQ-JWQCQUIFSA-N
MW639.73 g/mol
LogP4.69
Rot. Bonds9

About ethyl 2-[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]acetate

ethyl 2-[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]acetate (PubChem CID 166493840) has the molecular formula C35H38FN7O4 and a molecular weight of 639.73 g/mol. Its IUPAC name is ethyl 2-[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]acetate.

Molecular Properties

Compound Nameethyl 2-[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]acetate
PubChem CID166493840
Molecular FormulaC35H38FN7O4
Molecular Weight639.73 g/mol
Exact Mass639.30
IUPAC Nameethyl 2-[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]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc3cc(-c4nc5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)cc(OC)c5n4C)n(CC4CC4)c3n2)cn1
InChIInChI=1S/C35H38FN7O4/c1-4-47-31(44)15-26-9-7-22(16-38-26)27-10-8-21-12-29(43(33(21)39-27)17-20-5-6-20)34-40-28-11-23(13-30(46-3)32(28)41(34)2)35(45)42-18-24(36)14-25(37)19-42/h7-13,16,20,24-25H,4-6,14-15,17-19,37H2,1-3H3/t24-,25-/m1/s1
InChIKeyYPOPORNRHOZNPQ-JWQCQUIFSA-N
XLogP4.69
TPSA130.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.73
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[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]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[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]acetate?
The IUPAC name of ethyl 2-[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]acetate (CID 166493840) is ethyl 2-[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]acetate.
What is the SMILES notation for ethyl 2-[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]acetate?
The canonical SMILES for ethyl 2-[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]acetate is CCOC(=O)Cc1ccc(-c2ccc3cc(-c4nc5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)cc(OC)c5n4C)n(CC4CC4)c3n2)cn1.
What is the InChIKey of ethyl 2-[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]acetate?
The InChIKey is YPOPORNRHOZNPQ-JWQCQUIFSA-N. The full InChI is InChI=1S/C35H38FN7O4/c1-4-47-31(44)15-26-9-7-22(16-38-26)27-10-8-21-12-29(43(33(21)39-27)17-20-5-6-20)34-40-28-11-23(13-30(46-3)32(28)41(34)2)35(45)42-18-24(36)14-25(37)19-42/h7-13,16,20,24-25H,4-6,14-15,17-19,37H2,1-3H3/t24-,25-/m1/s1.
What are the key properties of ethyl 2-[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]acetate?
ethyl 2-[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]acetate has a molecular weight of 639.73 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[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]acetate is sourced from PubChem (CID 166493840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).