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

C17H24BrN5O — CID 67045398

IUPACN-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c[nH]c2ncc(Br)c(N3CC[C@@H](C)[C@H](N)C3)c12
InChIInChI=1S/C17H24BrN5O/c1-9(2)17(24)22-13-7-21-16-14(13)15(11(18)6-20-16)23-5-4-10(3)12(19)8-23/h6-7,9-10,12H,4-5,8,19H2,1-3H3,(H,20,21)(H,22,24)/t10-,12-/m1/s1
InChIKeyOUNZBIDSXNPKDL-ZYHUDNBSSA-N
MW394.32 g/mol
LogP3.09
Rot. Bonds3

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

N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide (PubChem CID 67045398) has the molecular formula C17H24BrN5O and a molecular weight of 394.32 g/mol. Its IUPAC name is N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide
PubChem CID67045398
Molecular FormulaC17H24BrN5O
Molecular Weight394.32 g/mol
Exact Mass393.12
IUPAC NameN-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c[nH]c2ncc(Br)c(N3CC[C@@H](C)[C@H](N)C3)c12
InChIInChI=1S/C17H24BrN5O/c1-9(2)17(24)22-13-7-21-16-14(13)15(11(18)6-20-16)23-5-4-10(3)12(19)8-23/h6-7,9-10,12H,4-5,8,19H2,1-3H3,(H,20,21)(H,22,24)/t10-,12-/m1/s1
InChIKeyOUNZBIDSXNPKDL-ZYHUDNBSSA-N
XLogP3.09
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide?
The IUPAC name of N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide (CID 67045398) is N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide is CC(C)C(=O)Nc1c[nH]c2ncc(Br)c(N3CC[C@@H](C)[C@H](N)C3)c12.
What is the InChIKey of N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide?
The InChIKey is OUNZBIDSXNPKDL-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H24BrN5O/c1-9(2)17(24)22-13-7-21-16-14(13)15(11(18)6-20-16)23-5-4-10(3)12(19)8-23/h6-7,9-10,12H,4-5,8,19H2,1-3H3,(H,20,21)(H,22,24)/t10-,12-/m1/s1.
What are the key properties of N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide?
N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide has a molecular weight of 394.32 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 67045398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).