5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide

C33H38N8O3 — CID 146437116

IUPAC5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1c(-c2nc3nccc(-c4ccc5c(c4)CCCC[C@@H]5NC(=O)c4nnc(C(C)(C)C)o4)c3[nH]2)cnn1C1CCOCC1
InChIInChI=1S/C33H38N8O3/c1-19-25(18-35-41(19)22-12-15-43-16-13-22)28-37-27-24(11-14-34-29(27)38-28)21-9-10-23-20(17-21)7-5-6-8-26(23)36-30(42)31-39-40-32(44-31)33(2,3)4/h9-11,14,17-18,22,26H,5-8,12-13,15-16H2,1-4H3,(H,36,42)(H,34,37,38)/t26-/m0/s1
InChIKeyLXBBLICEZNQTGJ-SANMLTNESA-N
MW594.72 g/mol
LogP6.03
Rot. Bonds5

About 5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 146437116) has the molecular formula C33H38N8O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID146437116
Molecular FormulaC33H38N8O3
Molecular Weight594.72 g/mol
Exact Mass594.31
IUPAC Name5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1c(-c2nc3nccc(-c4ccc5c(c4)CCCC[C@@H]5NC(=O)c4nnc(C(C)(C)C)o4)c3[nH]2)cnn1C1CCOCC1
InChIInChI=1S/C33H38N8O3/c1-19-25(18-35-41(19)22-12-15-43-16-13-22)28-37-27-24(11-14-34-29(27)38-28)21-9-10-23-20(17-21)7-5-6-8-26(23)36-30(42)31-39-40-32(44-31)33(2,3)4/h9-11,14,17-18,22,26H,5-8,12-13,15-16H2,1-4H3,(H,36,42)(H,34,37,38)/t26-/m0/s1
InChIKeyLXBBLICEZNQTGJ-SANMLTNESA-N
XLogP6.03
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 146437116) is 5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide is Cc1c(-c2nc3nccc(-c4ccc5c(c4)CCCC[C@@H]5NC(=O)c4nnc(C(C)(C)C)o4)c3[nH]2)cnn1C1CCOCC1.
What is the InChIKey of 5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is LXBBLICEZNQTGJ-SANMLTNESA-N. The full InChI is InChI=1S/C33H38N8O3/c1-19-25(18-35-41(19)22-12-15-43-16-13-22)28-37-27-24(11-14-34-29(27)38-28)21-9-10-23-20(17-21)7-5-6-8-26(23)36-30(42)31-39-40-32(44-31)33(2,3)4/h9-11,14,17-18,22,26H,5-8,12-13,15-16H2,1-4H3,(H,36,42)(H,34,37,38)/t26-/m0/s1.
What are the key properties of 5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 594.72 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(5S)-2-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 146437116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).