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

C23H23BrFN7O — CID 71679466

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
SMILESN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cnn(Cc5ccc(F)cc5)c4)c23)C1
InChIInChI=1S/C23H23BrFN7O/c24-18-9-27-22-20(21(18)31-7-1-2-17(26)13-31)19(10-28-22)30-23(33)15-8-29-32(12-15)11-14-3-5-16(25)6-4-14/h3-6,8-10,12,17H,1-2,7,11,13,26H2,(H,27,28)(H,30,33)/t17-/m1/s1
InChIKeyPJDLFZIKISOUET-QGZVFWFLSA-N
MW512.39 g/mol
LogP3.89
Rot. Bonds5

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

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide (PubChem CID 71679466) has the molecular formula C23H23BrFN7O and a molecular weight of 512.39 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-fluorophenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
PubChem CID71679466
Molecular FormulaC23H23BrFN7O
Molecular Weight512.39 g/mol
Exact Mass511.11
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
SMILESN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cnn(Cc5ccc(F)cc5)c4)c23)C1
InChIInChI=1S/C23H23BrFN7O/c24-18-9-27-22-20(21(18)31-7-1-2-17(26)13-31)19(10-28-22)30-23(33)15-8-29-32(12-15)11-14-3-5-16(25)6-4-14/h3-6,8-10,12,17H,1-2,7,11,13,26H2,(H,27,28)(H,30,33)/t17-/m1/s1
InChIKeyPJDLFZIKISOUET-QGZVFWFLSA-N
XLogP3.89
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 53.89
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]-1-[(4-fluorophenyl)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-fluorophenyl)methyl]pyrazole-4-carboxamide (CID 71679466) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]pyrazole-4-carboxamide is N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cnn(Cc5ccc(F)cc5)c4)c23)C1.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is PJDLFZIKISOUET-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23BrFN7O/c24-18-9-27-22-20(21(18)31-7-1-2-17(26)13-31)19(10-28-22)30-23(33)15-8-29-32(12-15)11-14-3-5-16(25)6-4-14/h3-6,8-10,12,17H,1-2,7,11,13,26H2,(H,27,28)(H,30,33)/t17-/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-fluorophenyl)methyl]pyrazole-4-carboxamide?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 512.39 g/mol, XLogP of 3.89, 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-fluorophenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 71679466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).