N-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide

C17H24BrN5O2 — CID 58195459

IUPACN-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide
SMILESCO[C@@H]1CCN(c2c(Br)cnc3[nH]cc(NC(=O)C(C)C)c23)C[C@H]1N
InChIInChI=1S/C17H24BrN5O2/c1-9(2)17(24)22-12-7-21-16-14(12)15(10(18)6-20-16)23-5-4-13(25-3)11(19)8-23/h6-7,9,11,13H,4-5,8,19H2,1-3H3,(H,20,21)(H,22,24)/t11-,13-/m1/s1
InChIKeyLOEUHUUHEREQCQ-DGCLKSJQSA-N
MW410.32 g/mol
LogP2.47
Rot. Bonds4

About N-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide

N-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide (PubChem CID 58195459) has the molecular formula C17H24BrN5O2 and a molecular weight of 410.32 g/mol. Its IUPAC name is N-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide
PubChem CID58195459
Molecular FormulaC17H24BrN5O2
Molecular Weight410.32 g/mol
Exact Mass409.11
IUPAC NameN-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide
SMILESCO[C@@H]1CCN(c2c(Br)cnc3[nH]cc(NC(=O)C(C)C)c23)C[C@H]1N
InChIInChI=1S/C17H24BrN5O2/c1-9(2)17(24)22-12-7-21-16-14(12)15(10(18)6-20-16)23-5-4-13(25-3)11(19)8-23/h6-7,9,11,13H,4-5,8,19H2,1-3H3,(H,20,21)(H,22,24)/t11-,13-/m1/s1
InChIKeyLOEUHUUHEREQCQ-DGCLKSJQSA-N
XLogP2.47
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide?
The IUPAC name of N-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide (CID 58195459) is N-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide is CO[C@@H]1CCN(c2c(Br)cnc3[nH]cc(NC(=O)C(C)C)c23)C[C@H]1N.
What is the InChIKey of N-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide?
The InChIKey is LOEUHUUHEREQCQ-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H24BrN5O2/c1-9(2)17(24)22-12-7-21-16-14(12)15(10(18)6-20-16)23-5-4-13(25-3)11(19)8-23/h6-7,9,11,13H,4-5,8,19H2,1-3H3,(H,20,21)(H,22,24)/t11-,13-/m1/s1.
What are the key properties of N-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide?
N-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide has a molecular weight of 410.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 58195459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).