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]-2,2-dimethylpropanamide

C36H41FN8O3 — CID 166493331

IUPACN-[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]-2,2-dimethylpropanamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(NC(=O)C(C)(C)C)nc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H41FN8O3/c1-36(2,3)35(47)42-30-11-9-22(16-39-30)26-10-8-21-13-28(45(32(21)40-26)17-20-6-7-20)33-41-27-12-23(14-29(48-5)31(27)43(33)4)34(46)44-18-24(37)15-25(38)19-44/h8-14,16,20,24-25H,6-7,15,17-19,38H2,1-5H3,(H,39,42,47)/t24-,25-/m1/s1
InChIKeyNQFCDOZFNSWPLS-JWQCQUIFSA-N
MW652.78 g/mol
LogP5.57
Rot. Bonds7

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]-2,2-dimethylpropanamide

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]-2,2-dimethylpropanamide (PubChem CID 166493331) has the molecular formula C36H41FN8O3 and a molecular weight of 652.78 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]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[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]-2,2-dimethylpropanamide
PubChem CID166493331
Molecular FormulaC36H41FN8O3
Molecular Weight652.78 g/mol
Exact Mass652.33
IUPAC NameN-[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]-2,2-dimethylpropanamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(NC(=O)C(C)(C)C)nc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H41FN8O3/c1-36(2,3)35(47)42-30-11-9-22(16-39-30)26-10-8-21-13-28(45(32(21)40-26)17-20-6-7-20)33-41-27-12-23(14-29(48-5)31(27)43(33)4)34(46)44-18-24(37)15-25(38)19-44/h8-14,16,20,24-25H,6-7,15,17-19,38H2,1-5H3,(H,39,42,47)/t24-,25-/m1/s1
InChIKeyNQFCDOZFNSWPLS-JWQCQUIFSA-N
XLogP5.57
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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]-2,2-dimethylpropanamide with MolForge

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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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide (CID 166493331) 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]-2,2-dimethylpropanamide.
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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(NC(=O)C(C)(C)C)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]-2,2-dimethylpropanamide?
The InChIKey is NQFCDOZFNSWPLS-JWQCQUIFSA-N. The full InChI is InChI=1S/C36H41FN8O3/c1-36(2,3)35(47)42-30-11-9-22(16-39-30)26-10-8-21-13-28(45(32(21)40-26)17-20-6-7-20)33-41-27-12-23(14-29(48-5)31(27)43(33)4)34(46)44-18-24(37)15-25(38)19-44/h8-14,16,20,24-25H,6-7,15,17-19,38H2,1-5H3,(H,39,42,47)/t24-,25-/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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide has a molecular weight of 652.78 g/mol, XLogP of 5.57, 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 166493331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).