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

C27H32N8O — CID 137358204

About 1-tert-butyl-N-[(5S)-2-[2-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide (PubChem CID 137358204) 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-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide
• PubChem CID: 137358204
• Molecular Formula: C27H32N8O
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.27
• IUPAC Name: 1-tert-butyl-N-[(5S)-2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide
• SMILES: Cc1[nH]ncc1Nc1cc(-c2ccc3c(c2)CCCC[C@@H]3NC(=O)c2cn(C(C)(C)C)nn2)ccn1
• InChI: InChI=1S/C27H32N8O/c1-17-23(15-29-32-17)30-25-14-19(11-12-28-25)18-9-10-21-20(13-18)7-5-6-8-22(21)31-26(36)24-16-35(34-33-24)27(2,3)4/h9-16,22H,5-8H2,1-4H3,(H,28,30)(H,29,32)(H,31,36)/t22-/m0/s1
• InChIKey: IMVFZCFCAAUFFL-QFIPXVFZSA-N
• XLogP: 5.07
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(5S)-2-[2-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide (CID 137358204) is 1-tert-butyl-N-[(5S)-2-[2-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide is Cc1[nH]ncc1Nc1cc(-c2ccc3c(c2)CCCC[C@@H]3NC(=O)c2cn(C(C)(C)C)nn2)ccn1.

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

The InChIKey is IMVFZCFCAAUFFL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N8O/c1-17-23(15-29-32-17)30-25-14-19(11-12-28-25)18-9-10-21-20(13-18)7-5-6-8-22(21)31-26(36)24-16-35(34-33-24)27(2,3)4/h9-16,22H,5-8H2,1-4H3,(H,28,30)(H,29,32)(H,31,36)/t22-/m0/s1.

What are the key properties of 1-tert-butyl-N-[(5S)-2-[2-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-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 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[(5S)-2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 137358204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).