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

IUPAC2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCC#Cc1ccc(C(=O)NC2CC3(C2)CC(C(=O)O)C3)c2c1cnn2C(C)c1ncc(C2CC2)cn1
InChIInChI=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)
InChIKeyFILYOXJXIZYSDC-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.06
Rot. Bonds6

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 Name2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID167248718
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCC#Cc1ccc(C(=O)NC2CC3(C2)CC(C(=O)O)C3)c2c1cnn2C(C)c1ncc(C2CC2)cn1
InChIInChI=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)
InChIKeyFILYOXJXIZYSDC-UHFFFAOYSA-N
XLogP4.06
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).