5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide

C24H25ClFN5O3 — CID 155288023

IUPAC5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2cc(NC(=O)C3CC3)ncc2F)cc1Cl
InChIInChI=1S/C24H25ClFN5O3/c1-12(28-22(33)20-30-23(34-31-20)24(2,3)4)15-8-7-14(9-17(15)25)16-10-19(27-11-18(16)26)29-21(32)13-5-6-13/h7-13H,5-6H2,1-4H3,(H,28,33)(H,27,29,32)/t12-/m1/s1
InChIKeyOPGBKJDQCPKLBF-GFCCVEGCSA-N
MW485.95 g/mol
LogP5.06
Rot. Bonds6

About 5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 155288023) has the molecular formula C24H25ClFN5O3 and a molecular weight of 485.95 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID155288023
Molecular FormulaC24H25ClFN5O3
Molecular Weight485.95 g/mol
Exact Mass485.16
IUPAC Name5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2cc(NC(=O)C3CC3)ncc2F)cc1Cl
InChIInChI=1S/C24H25ClFN5O3/c1-12(28-22(33)20-30-23(34-31-20)24(2,3)4)15-8-7-14(9-17(15)25)16-10-19(27-11-18(16)26)29-21(32)13-5-6-13/h7-13H,5-6H2,1-4H3,(H,28,33)(H,27,29,32)/t12-/m1/s1
InChIKeyOPGBKJDQCPKLBF-GFCCVEGCSA-N
XLogP5.06
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.95
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (CID 155288023) is 5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is C[C@@H](NC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2cc(NC(=O)C3CC3)ncc2F)cc1Cl.
What is the InChIKey of 5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is OPGBKJDQCPKLBF-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H25ClFN5O3/c1-12(28-22(33)20-30-23(34-31-20)24(2,3)4)15-8-7-14(9-17(15)25)16-10-19(27-11-18(16)26)29-21(32)13-5-6-13/h7-13H,5-6H2,1-4H3,(H,28,33)(H,27,29,32)/t12-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 485.95 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 155288023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).