N-[(1S)-2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide

C29H33N7O3 — CID 168852073

About N-[(1S)-2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 168852073) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[(1S)-2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 168852073
• Molecular Formula: C29H33N7O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.26
• IUPAC Name: N-[(1S)-2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide
• SMILES: CC(=O)N1CCN(c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3c4ccccc4CC34CC4)cn2)CC1
• InChI: InChI=1S/C29H33N7O3/c1-19(37)35-13-15-36(16-14-35)24-8-7-21(18-30-24)32-28(39)26(33-27(38)23-9-12-31-34(23)2)25-22-6-4-3-5-20(22)17-29(25)10-11-29/h3-9,12,18,25-26H,10-11,13-17H2,1-2H3,(H,32,39)(H,33,38)/t25?,26-/m0/s1
• InChIKey: AYXCUGANUUSMAK-AMVUTOCUSA-N
• XLogP: 2.34
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide (CID 168852073) is N-[(1S)-2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide is CC(=O)N1CCN(c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3c4ccccc4CC34CC4)cn2)CC1.

What is the InChIKey of N-[(1S)-2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is AYXCUGANUUSMAK-AMVUTOCUSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-19(37)35-13-15-36(16-14-35)24-8-7-21(18-30-24)32-28(39)26(33-27(38)23-9-12-31-34(23)2)25-22-6-4-3-5-20(22)17-29(25)10-11-29/h3-9,12,18,25-26H,10-11,13-17H2,1-2H3,(H,32,39)(H,33,38)/t25?,26-/m0/s1.

What are the key properties of N-[(1S)-2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide?

N-[(1S)-2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 527.63 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 168852073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).