5-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]-1,2,4-oxadiazole-3-carboxamide

C27H31N7O2 — CID 137358225

IUPAC5-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]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1[nH]ncc1Nc1cc(-c2ccc3c(c2)CCCC[C@@H]3NC(=O)c2noc(C(C)(C)C)n2)ccn1
InChIInChI=1S/C27H31N7O2/c1-16-22(15-29-33-16)30-23-14-18(11-12-28-23)17-9-10-20-19(13-17)7-5-6-8-21(20)31-25(35)24-32-26(36-34-24)27(2,3)4/h9-15,21H,5-8H2,1-4H3,(H,28,30)(H,29,33)(H,31,35)/t21-/m0/s1
InChIKeyGRCKBSZQMNAILP-NRFANRHFSA-N
MW485.59 g/mol
LogP5.40
Rot. Bonds5

About 5-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]-1,2,4-oxadiazole-3-carboxamide

5-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]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 137358225) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 5-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]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-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]-1,2,4-oxadiazole-3-carboxamide
PubChem CID137358225
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name5-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]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1[nH]ncc1Nc1cc(-c2ccc3c(c2)CCCC[C@@H]3NC(=O)c2noc(C(C)(C)C)n2)ccn1
InChIInChI=1S/C27H31N7O2/c1-16-22(15-29-33-16)30-23-14-18(11-12-28-23)17-9-10-20-19(13-17)7-5-6-8-21(20)31-25(35)24-32-26(36-34-24)27(2,3)4/h9-15,21H,5-8H2,1-4H3,(H,28,30)(H,29,33)(H,31,35)/t21-/m0/s1
InChIKeyGRCKBSZQMNAILP-NRFANRHFSA-N
XLogP5.40
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-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]-1,2,4-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-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]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-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]-1,2,4-oxadiazole-3-carboxamide (CID 137358225) is 5-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]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-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]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-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]-1,2,4-oxadiazole-3-carboxamide is Cc1[nH]ncc1Nc1cc(-c2ccc3c(c2)CCCC[C@@H]3NC(=O)c2noc(C(C)(C)C)n2)ccn1.
What is the InChIKey of 5-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]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is GRCKBSZQMNAILP-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-16-22(15-29-33-16)30-23-14-18(11-12-28-23)17-9-10-20-19(13-17)7-5-6-8-21(20)31-25(35)24-32-26(36-34-24)27(2,3)4/h9-15,21H,5-8H2,1-4H3,(H,28,30)(H,29,33)(H,31,35)/t21-/m0/s1.
What are the key properties of 5-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]-1,2,4-oxadiazole-3-carboxamide?
5-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]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-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]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 137358225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).