3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C29H35FN6O3 — CID 175499791

IUPAC3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESC=C(C)C(=O)NC1CCCN(c2cnccc2-c2ccc(CNC(=O)c3nc(C(C)(C)C)no3)c(C)c2F)C1
InChIInChI=1S/C29H35FN6O3/c1-17(2)25(37)33-20-8-7-13-36(16-20)23-15-31-12-11-21(23)22-10-9-19(18(3)24(22)30)14-32-26(38)27-34-28(35-39-27)29(4,5)6/h9-12,15,20H,1,7-8,13-14,16H2,2-6H3,(H,32,38)(H,33,37)
InChIKeyKSYIUBZLHHFHLY-UHFFFAOYSA-N
MW534.64 g/mol
LogP4.47
Rot. Bonds7

About 3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 175499791) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is 3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID175499791
Molecular FormulaC29H35FN6O3
Molecular Weight534.64 g/mol
Exact Mass534.28
IUPAC Name3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESC=C(C)C(=O)NC1CCCN(c2cnccc2-c2ccc(CNC(=O)c3nc(C(C)(C)C)no3)c(C)c2F)C1
InChIInChI=1S/C29H35FN6O3/c1-17(2)25(37)33-20-8-7-13-36(16-20)23-15-31-12-11-21(23)22-10-9-19(18(3)24(22)30)14-32-26(38)27-34-28(35-39-27)29(4,5)6/h9-12,15,20H,1,7-8,13-14,16H2,2-6H3,(H,32,38)(H,33,37)
InChIKeyKSYIUBZLHHFHLY-UHFFFAOYSA-N
XLogP4.47
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 175499791) is 3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is C=C(C)C(=O)NC1CCCN(c2cnccc2-c2ccc(CNC(=O)c3nc(C(C)(C)C)no3)c(C)c2F)C1.
What is the InChIKey of 3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KSYIUBZLHHFHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-17(2)25(37)33-20-8-7-13-36(16-20)23-15-31-12-11-21(23)22-10-9-19(18(3)24(22)30)14-32-26(38)27-34-28(35-39-27)29(4,5)6/h9-12,15,20H,1,7-8,13-14,16H2,2-6H3,(H,32,38)(H,33,37).
What are the key properties of 3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 175499791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).