5-tert-butyl-N-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C31H34FN9O2 — CID 121249799

IUPAC5-tert-butyl-N-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3nc4nccc(-c5ccc(CNC(=O)c6noc(C(C)(C)C)n6)c(F)c5)c4[nH]3)nc2)CC1
InChIInChI=1S/C31H34FN9O2/c1-31(2,3)30-38-28(39-43-30)29(42)35-17-21-7-6-20(15-23(21)32)22-9-10-33-27-25(22)36-26(37-27)24-8-5-19(16-34-24)18-41-13-11-40(4)12-14-41/h5-10,15-16H,11-14,17-18H2,1-4H3,(H,35,42)(H,33,36,37)
InChIKeyBIDKQDUJGBAECK-UHFFFAOYSA-N
MW583.67 g/mol
LogP4.18
Rot. Bonds7

About 5-tert-butyl-N-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 121249799) has the molecular formula C31H34FN9O2 and a molecular weight of 583.67 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID121249799
Molecular FormulaC31H34FN9O2
Molecular Weight583.67 g/mol
Exact Mass583.28
IUPAC Name5-tert-butyl-N-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3nc4nccc(-c5ccc(CNC(=O)c6noc(C(C)(C)C)n6)c(F)c5)c4[nH]3)nc2)CC1
InChIInChI=1S/C31H34FN9O2/c1-31(2,3)30-38-28(39-43-30)29(42)35-17-21-7-6-20(15-23(21)32)22-9-10-33-27-25(22)36-26(37-27)24-8-5-19(16-34-24)18-41-13-11-40(4)12-14-41/h5-10,15-16H,11-14,17-18H2,1-4H3,(H,35,42)(H,33,36,37)
InChIKeyBIDKQDUJGBAECK-UHFFFAOYSA-N
XLogP4.18
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 54.18
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-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 121249799) is 5-tert-butyl-N-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is CN1CCN(Cc2ccc(-c3nc4nccc(-c5ccc(CNC(=O)c6noc(C(C)(C)C)n6)c(F)c5)c4[nH]3)nc2)CC1.
What is the InChIKey of 5-tert-butyl-N-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is BIDKQDUJGBAECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN9O2/c1-31(2,3)30-38-28(39-43-30)29(42)35-17-21-7-6-20(15-23(21)32)22-9-10-33-27-25(22)36-26(37-27)24-8-5-19(16-34-24)18-41-13-11-40(4)12-14-41/h5-10,15-16H,11-14,17-18H2,1-4H3,(H,35,42)(H,33,36,37).
What are the key properties of 5-tert-butyl-N-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 583.67 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[2-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 121249799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).