1-tert-butyl-N-[(5R)-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 135355997

IUPAC1-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide
SMILESCn1cc(Nc2cc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)ccn2)cn1
InChIInChI=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-/m1/s1
InChIKeyKFZFMKNFMAGHGW-HSZRJFAPSA-N
MW484.61 g/mol
LogP4.77
Rot. Bonds5

About 1-tert-butyl-N-[(5R)-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-[(5R)-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 135355997) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5R)-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 Name1-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide
PubChem CID135355997
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name1-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide
SMILESCn1cc(Nc2cc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)ccn2)cn1
InChIInChI=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-/m1/s1
InChIKeyKFZFMKNFMAGHGW-HSZRJFAPSA-N
XLogP4.77
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(5R)-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-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide (CID 135355997) is 1-tert-butyl-N-[(5R)-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-[(5R)-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-[(5R)-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-[(5R)-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-HSZRJFAPSA-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-/m1/s1.
What are the key properties of 1-tert-butyl-N-[(5R)-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-[(5R)-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-[(5R)-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 135355997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).