5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1-[[5-[(dimethylamino)methyl]-3-pyridinyl]carbamoyl]indazole-3-carboxylic acid

C29H30F2N6O3 — CID 174835297

About 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1-[[5-[(dimethylamino)methyl]-3-pyridinyl]carbamoyl]indazole-3-carboxylic acid

5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1-[[5-[(dimethylamino)methyl]-3-pyridinyl]carbamoyl]indazole-3-carboxylic acid (PubChem CID 174835297) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1-[[5-[(dimethylamino)methyl]-3-pyridinyl]carbamoyl]indazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1-[[5-[(dimethylamino)methyl]-3-pyridinyl]carbamoyl]indazole-3-carboxylic acid
• PubChem CID: 174835297
• Molecular Formula: C29H30F2N6O3
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.23
• IUPAC Name: 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1-[[5-[(dimethylamino)methyl]-3-pyridinyl]carbamoyl]indazole-3-carboxylic acid
• SMILES: CN(C)Cc1cncc(NC(=O)n2nc(C(=O)O)c3cc(-c4cc(CN5CCCCC5)cc(F)c4F)ccc32)c1
• InChI: InChI=1S/C29H30F2N6O3/c1-35(2)16-19-10-21(15-32-14-19)33-29(40)37-25-7-6-20(13-23(25)27(34-37)28(38)39)22-11-18(12-24(30)26(22)31)17-36-8-4-3-5-9-36/h6-7,10-15H,3-5,8-9,16-17H2,1-2H3,(H,33,40)(H,38,39)
• InChIKey: YTXOGAUVKCGHEF-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1-[[5-[(dimethylamino)methyl]-3-pyridinyl]carbamoyl]indazole-3-carboxylic acid?

The IUPAC name of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1-[[5-[(dimethylamino)methyl]-3-pyridinyl]carbamoyl]indazole-3-carboxylic acid (CID 174835297) is 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1-[[5-[(dimethylamino)methyl]-3-pyridinyl]carbamoyl]indazole-3-carboxylic acid.

What is the SMILES notation for 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1-[[5-[(dimethylamino)methyl]-3-pyridinyl]carbamoyl]indazole-3-carboxylic acid?

The canonical SMILES for 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1-[[5-[(dimethylamino)methyl]-3-pyridinyl]carbamoyl]indazole-3-carboxylic acid is CN(C)Cc1cncc(NC(=O)n2nc(C(=O)O)c3cc(-c4cc(CN5CCCCC5)cc(F)c4F)ccc32)c1.

What is the InChIKey of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1-[[5-[(dimethylamino)methyl]-3-pyridinyl]carbamoyl]indazole-3-carboxylic acid?

The InChIKey is YTXOGAUVKCGHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-35(2)16-19-10-21(15-32-14-19)33-29(40)37-25-7-6-20(13-23(25)27(34-37)28(38)39)22-11-18(12-24(30)26(22)31)17-36-8-4-3-5-9-36/h6-7,10-15H,3-5,8-9,16-17H2,1-2H3,(H,33,40)(H,38,39).

What are the key properties of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1-[[5-[(dimethylamino)methyl]-3-pyridinyl]carbamoyl]indazole-3-carboxylic acid?

5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1-[[5-[(dimethylamino)methyl]-3-pyridinyl]carbamoyl]indazole-3-carboxylic acid has a molecular weight of 548.59 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-1-[[5-[(dimethylamino)methyl]-3-pyridinyl]carbamoyl]indazole-3-carboxylic acid is sourced from PubChem (CID 174835297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).