2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C28H29N5O3 — CID 167248718

About 2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 167248718) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 167248718
• Molecular Formula: C28H29N5O3
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.23
• IUPAC Name: 2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• SMILES: CC#Cc1ccc(C(=O)NC2CC3(C2)CC(C(=O)O)C3)c2c1cnn2C(C)c1ncc(C2CC2)cn1
• InChI: InChI=1S/C28H29N5O3/c1-3-4-18-7-8-22(26(34)32-21-11-28(12-21)9-19(10-28)27(35)36)24-23(18)15-31-33(24)16(2)25-29-13-20(14-30-25)17-5-6-17/h7-8,13-17,19,21H,5-6,9-12H2,1-2H3,(H,32,34)(H,35,36)
• InChIKey: FILYOXJXIZYSDC-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The IUPAC name of 2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 167248718) is 2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

What is the SMILES notation for 2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The canonical SMILES for 2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is CC#Cc1ccc(C(=O)NC2CC3(C2)CC(C(=O)O)C3)c2c1cnn2C(C)c1ncc(C2CC2)cn1.

What is the InChIKey of 2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The InChIKey is FILYOXJXIZYSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-3-4-18-7-8-22(26(34)32-21-11-28(12-21)9-19(10-28)27(35)36)24-23(18)15-31-33(24)16(2)25-29-13-20(14-30-25)17-5-6-17/h7-8,13-17,19,21H,5-6,9-12H2,1-2H3,(H,32,34)(H,35,36).

What are the key properties of 2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 483.57 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 167248718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).