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

C24H26BrN7O — CID 71679468

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

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 71679468) has the molecular formula C24H26BrN7O and a molecular weight of 508.42 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• PubChem CID: 71679468
• Molecular Formula: C24H26BrN7O
• Molecular Weight: 508.42 g/mol
• Exact Mass: 507.14
• IUPAC Name: N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• SMILES: Cc1ccc(Cn2cc(C(=O)Nc3c[nH]c4ncc(Br)c(N5CCC[C@@H](N)C5)c34)cn2)cc1
• InChI: InChI=1S/C24H26BrN7O/c1-15-4-6-16(7-5-15)12-32-13-17(9-29-32)24(33)30-20-11-28-23-21(20)22(19(25)10-27-23)31-8-2-3-18(26)14-31/h4-7,9-11,13,18H,2-3,8,12,14,26H2,1H3,(H,27,28)(H,30,33)/t18-/m1/s1
• InChIKey: DQWQPMZVWDESPL-GOSISDBHSA-N
• XLogP: 4.06
• TPSA: 104.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.42
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 71679468) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2cc(C(=O)Nc3c[nH]c4ncc(Br)c(N5CCC[C@@H](N)C5)c34)cn2)cc1.

What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The InChIKey is DQWQPMZVWDESPL-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26BrN7O/c1-15-4-6-16(7-5-15)12-32-13-17(9-29-32)24(33)30-20-11-28-23-21(20)22(19(25)10-27-23)31-8-2-3-18(26)14-31/h4-7,9-11,13,18H,2-3,8,12,14,26H2,1H3,(H,27,28)(H,30,33)/t18-/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]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 508.42 g/mol, XLogP of 4.06, 5 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]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 71679468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).