N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide

C19H21BrN6O2 — CID 58195538

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide
SMILESCOc1cccc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](N)C4)c23)n1
InChIInChI=1S/C19H21BrN6O2/c1-28-15-6-2-5-13(24-15)19(27)25-14-9-23-18-16(14)17(12(20)8-22-18)26-7-3-4-11(21)10-26/h2,5-6,8-9,11H,3-4,7,10,21H2,1H3,(H,22,23)(H,25,27)/t11-/m1/s1
InChIKeyBVEANGNYMQBWBT-LLVKDONJSA-N
MW445.32 g/mol
LogP2.91
Rot. Bonds4

About N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide (PubChem CID 58195538) has the molecular formula C19H21BrN6O2 and a molecular weight of 445.32 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide
PubChem CID58195538
Molecular FormulaC19H21BrN6O2
Molecular Weight445.32 g/mol
Exact Mass444.09
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide
SMILESCOc1cccc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](N)C4)c23)n1
InChIInChI=1S/C19H21BrN6O2/c1-28-15-6-2-5-13(24-15)19(27)25-14-9-23-18-16(14)17(12(20)8-22-18)26-7-3-4-11(21)10-26/h2,5-6,8-9,11H,3-4,7,10,21H2,1H3,(H,22,23)(H,25,27)/t11-/m1/s1
InChIKeyBVEANGNYMQBWBT-LLVKDONJSA-N
XLogP2.91
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide (CID 58195538) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide is COc1cccc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](N)C4)c23)n1.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide?
The InChIKey is BVEANGNYMQBWBT-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21BrN6O2/c1-28-15-6-2-5-13(24-15)19(27)25-14-9-23-18-16(14)17(12(20)8-22-18)26-7-3-4-11(21)10-26/h2,5-6,8-9,11H,3-4,7,10,21H2,1H3,(H,22,23)(H,25,27)/t11-/m1/s1.
What are the key properties of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide has a molecular weight of 445.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-methoxypyridine-2-carboxamide is sourced from PubChem (CID 58195538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).