3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid

C21H24N4O4 — CID 67660697

IUPAC3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCCc1[nH]nc2ccc(C(=O)O)cc12)c1ccccn1
InChIInChI=1S/C21H24N4O4/c1-21(2,3)29-20(28)25(18-8-4-5-11-22-18)12-6-7-16-15-13-14(19(26)27)9-10-17(15)24-23-16/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,23,24)(H,26,27)
InChIKeyTWWZWLQWZYECOM-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.03
Rot. Bonds6

About 3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid

3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid (PubChem CID 67660697) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid
PubChem CID67660697
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCCc1[nH]nc2ccc(C(=O)O)cc12)c1ccccn1
InChIInChI=1S/C21H24N4O4/c1-21(2,3)29-20(28)25(18-8-4-5-11-22-18)12-6-7-16-15-13-14(19(26)27)9-10-17(15)24-23-16/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,23,24)(H,26,27)
InChIKeyTWWZWLQWZYECOM-UHFFFAOYSA-N
XLogP4.03
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid?
The IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid (CID 67660697) is 3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid?
The canonical SMILES for 3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid is CC(C)(C)OC(=O)N(CCCc1[nH]nc2ccc(C(=O)O)cc12)c1ccccn1.
What is the InChIKey of 3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid?
The InChIKey is TWWZWLQWZYECOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-21(2,3)29-20(28)25(18-8-4-5-11-22-18)12-6-7-16-15-13-14(19(26)27)9-10-17(15)24-23-16/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,23,24)(H,26,27).
What are the key properties of 3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid?
3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid is sourced from PubChem (CID 67660697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).