1-tert-butyl-N-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide

C27H32N8O — CID 135356334

About 1-tert-butyl-N-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide

1-tert-butyl-N-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide (PubChem CID 135356334) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide
• PubChem CID: 135356334
• Molecular Formula: C27H32N8O
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.27
• IUPAC Name: 1-tert-butyl-N-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide
• SMILES: Cn1cc(Nc2cc(-c3ccc4c(c3)CCCC[C@@H]4NC(=O)c3cn(C(C)(C)C)nn3)ccn2)cn1
• InChI: InChI=1S/C27H32N8O/c1-27(2,3)35-17-24(32-33-35)26(36)31-23-8-6-5-7-20-13-18(9-10-22(20)23)19-11-12-28-25(14-19)30-21-15-29-34(4)16-21/h9-17,23H,5-8H2,1-4H3,(H,28,30)(H,31,36)/t23-/m0/s1
• InChIKey: KFZFMKNFMAGHGW-QHCPKHFHSA-N
• XLogP: 4.77
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide (CID 135356334) is 1-tert-butyl-N-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide is Cn1cc(Nc2cc(-c3ccc4c(c3)CCCC[C@@H]4NC(=O)c3cn(C(C)(C)C)nn3)ccn2)cn1.

What is the InChIKey of 1-tert-butyl-N-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide?

The InChIKey is KFZFMKNFMAGHGW-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32N8O/c1-27(2,3)35-17-24(32-33-35)26(36)31-23-8-6-5-7-20-13-18(9-10-22(20)23)19-11-12-28-25(14-19)30-21-15-29-34(4)16-21/h9-17,23H,5-8H2,1-4H3,(H,28,30)(H,31,36)/t23-/m0/s1.

What are the key properties of 1-tert-butyl-N-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide?

1-tert-butyl-N-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide has a molecular weight of 484.61 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 135356334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).