6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide

C26H31BrN6O3 — CID 138404070

IUPAC6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide
SMILESCC1=NC(=O)C(CNC(=O)c2cc(Br)cc3c2cnn3C2CCCC2)C(CN2CCC[C@@H]2C(N)=O)=C1
InChIInChI=1S/C26H31BrN6O3/c1-15-9-16(14-32-8-4-7-22(32)24(28)34)20(26(36)31-15)12-29-25(35)19-10-17(27)11-23-21(19)13-30-33(23)18-5-2-3-6-18/h9-11,13,18,20,22H,2-8,12,14H2,1H3,(H2,28,34)(H,29,35)/t20?,22-/m1/s1
InChIKeyIJTDZOTVRCNTGZ-LWMIZPGFSA-N
MW555.48 g/mol
LogP3.14
Rot. Bonds7

About 6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide

6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide (PubChem CID 138404070) has the molecular formula C26H31BrN6O3 and a molecular weight of 555.48 g/mol. Its IUPAC name is 6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide
PubChem CID138404070
Molecular FormulaC26H31BrN6O3
Molecular Weight555.48 g/mol
Exact Mass554.16
IUPAC Name6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide
SMILESCC1=NC(=O)C(CNC(=O)c2cc(Br)cc3c2cnn3C2CCCC2)C(CN2CCC[C@@H]2C(N)=O)=C1
InChIInChI=1S/C26H31BrN6O3/c1-15-9-16(14-32-8-4-7-22(32)24(28)34)20(26(36)31-15)12-29-25(35)19-10-17(27)11-23-21(19)13-30-33(23)18-5-2-3-6-18/h9-11,13,18,20,22H,2-8,12,14H2,1H3,(H2,28,34)(H,29,35)/t20?,22-/m1/s1
InChIKeyIJTDZOTVRCNTGZ-LWMIZPGFSA-N
XLogP3.14
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide?
The IUPAC name of 6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide (CID 138404070) is 6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide?
The canonical SMILES for 6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide is CC1=NC(=O)C(CNC(=O)c2cc(Br)cc3c2cnn3C2CCCC2)C(CN2CCC[C@@H]2C(N)=O)=C1.
What is the InChIKey of 6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide?
The InChIKey is IJTDZOTVRCNTGZ-LWMIZPGFSA-N. The full InChI is InChI=1S/C26H31BrN6O3/c1-15-9-16(14-32-8-4-7-22(32)24(28)34)20(26(36)31-15)12-29-25(35)19-10-17(27)11-23-21(19)13-30-33(23)18-5-2-3-6-18/h9-11,13,18,20,22H,2-8,12,14H2,1H3,(H2,28,34)(H,29,35)/t20?,22-/m1/s1.
What are the key properties of 6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide?
6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide has a molecular weight of 555.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide is sourced from PubChem (CID 138404070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).