N-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide

C26H23F3N8O3 — CID 170720022

IUPACN-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H](c2nc(-c3ccc(NC(=O)c4cccc(-c5ccnn5CC(F)(F)F)n4)nc3)no2)C1
InChIInChI=1S/C26H23F3N8O3/c1-2-22(38)36-12-4-5-17(14-36)25-34-23(35-40-25)16-8-9-21(30-13-16)33-24(39)19-7-3-6-18(32-19)20-10-11-31-37(20)15-26(27,28)29/h2-3,6-11,13,17H,1,4-5,12,14-15H2,(H,30,33,39)/t17-/m0/s1
InChIKeyMVBGYLQRJUSCOW-KRWDZBQOSA-N
MW552.52 g/mol
LogP4.10
Rot. Bonds7

About N-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide

N-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide (PubChem CID 170720022) has the molecular formula C26H23F3N8O3 and a molecular weight of 552.52 g/mol. Its IUPAC name is N-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide
PubChem CID170720022
Molecular FormulaC26H23F3N8O3
Molecular Weight552.52 g/mol
Exact Mass552.18
IUPAC NameN-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H](c2nc(-c3ccc(NC(=O)c4cccc(-c5ccnn5CC(F)(F)F)n4)nc3)no2)C1
InChIInChI=1S/C26H23F3N8O3/c1-2-22(38)36-12-4-5-17(14-36)25-34-23(35-40-25)16-8-9-21(30-13-16)33-24(39)19-7-3-6-18(32-19)20-10-11-31-37(20)15-26(27,28)29/h2-3,6-11,13,17H,1,4-5,12,14-15H2,(H,30,33,39)/t17-/m0/s1
InChIKeyMVBGYLQRJUSCOW-KRWDZBQOSA-N
XLogP4.10
TPSA131.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide?
The IUPAC name of N-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide (CID 170720022) is N-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide is C=CC(=O)N1CCC[C@H](c2nc(-c3ccc(NC(=O)c4cccc(-c5ccnn5CC(F)(F)F)n4)nc3)no2)C1.
What is the InChIKey of N-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide?
The InChIKey is MVBGYLQRJUSCOW-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23F3N8O3/c1-2-22(38)36-12-4-5-17(14-36)25-34-23(35-40-25)16-8-9-21(30-13-16)33-24(39)19-7-3-6-18(32-19)20-10-11-31-37(20)15-26(27,28)29/h2-3,6-11,13,17H,1,4-5,12,14-15H2,(H,30,33,39)/t17-/m0/s1.
What are the key properties of N-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide?
N-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide has a molecular weight of 552.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-6-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 170720022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).