N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide

C29H24BrFN4O2 — CID 88989764

IUPACN-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(Br)cn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C29H24BrFN4O2/c1-17-6-8-23(24(31)11-17)19-12-20(27-15-28(37-35-27)26-5-3-4-10-32-26)14-21(13-19)29(36)34-18(2)25-9-7-22(30)16-33-25/h3-14,16,18,28H,15H2,1-2H3,(H,34,36)/t18-,28?/m1/s1
InChIKeyLTVPDBSGLBTHAH-KUFXBUICSA-N
MW559.44 g/mol
LogP6.71
Rot. Bonds6

About N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide

N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide (PubChem CID 88989764) has the molecular formula C29H24BrFN4O2 and a molecular weight of 559.44 g/mol. Its IUPAC name is N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
PubChem CID88989764
Molecular FormulaC29H24BrFN4O2
Molecular Weight559.44 g/mol
Exact Mass558.11
IUPAC NameN-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(Br)cn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C29H24BrFN4O2/c1-17-6-8-23(24(31)11-17)19-12-20(27-15-28(37-35-27)26-5-3-4-10-32-26)14-21(13-19)29(36)34-18(2)25-9-7-22(30)16-33-25/h3-14,16,18,28H,15H2,1-2H3,(H,34,36)/t18-,28?/m1/s1
InChIKeyLTVPDBSGLBTHAH-KUFXBUICSA-N
XLogP6.71
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.44
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
The IUPAC name of N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide (CID 88989764) is N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
The canonical SMILES for N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(Br)cn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
The InChIKey is LTVPDBSGLBTHAH-KUFXBUICSA-N. The full InChI is InChI=1S/C29H24BrFN4O2/c1-17-6-8-23(24(31)11-17)19-12-20(27-15-28(37-35-27)26-5-3-4-10-32-26)14-21(13-19)29(36)34-18(2)25-9-7-22(30)16-33-25/h3-14,16,18,28H,15H2,1-2H3,(H,34,36)/t18-,28?/m1/s1.
What are the key properties of N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide has a molecular weight of 559.44 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 88989764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).