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

C28H24FN5O2 — CID 66895517

IUPACN-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc(C3=NO[C@H](c4ccccn4)C3)c2)nc1
InChIInChI=1S/C28H24FN5O2/c1-17-6-8-24(31-15-17)19-11-20(26-14-27(36-34-26)25-5-3-4-10-30-25)13-21(12-19)28(35)33-18(2)23-9-7-22(29)16-32-23/h3-13,15-16,18,27H,14H2,1-2H3,(H,33,35)/t18-,27+/m1/s1
InChIKeySUXRXYKUAHNUAX-CLYVBNDRSA-N
MW481.53 g/mol
LogP5.34
Rot. Bonds6

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

N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide (PubChem CID 66895517) has the molecular formula C28H24FN5O2 and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide
PubChem CID66895517
Molecular FormulaC28H24FN5O2
Molecular Weight481.53 g/mol
Exact Mass481.19
IUPAC NameN-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc(C3=NO[C@H](c4ccccn4)C3)c2)nc1
InChIInChI=1S/C28H24FN5O2/c1-17-6-8-24(31-15-17)19-11-20(26-14-27(36-34-26)25-5-3-4-10-30-25)13-21(12-19)28(35)33-18(2)23-9-7-22(29)16-32-23/h3-13,15-16,18,27H,14H2,1-2H3,(H,33,35)/t18-,27+/m1/s1
InChIKeySUXRXYKUAHNUAX-CLYVBNDRSA-N
XLogP5.34
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide?
The IUPAC name of N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide (CID 66895517) is N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide.
What is the SMILES notation for N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide?
The canonical SMILES for N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc(C3=NO[C@H](c4ccccn4)C3)c2)nc1.
What is the InChIKey of N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide?
The InChIKey is SUXRXYKUAHNUAX-CLYVBNDRSA-N. The full InChI is InChI=1S/C28H24FN5O2/c1-17-6-8-24(31-15-17)19-11-20(26-14-27(36-34-26)25-5-3-4-10-30-25)13-21(12-19)28(35)33-18(2)23-9-7-22(29)16-32-23/h3-13,15-16,18,27H,14H2,1-2H3,(H,33,35)/t18-,27+/m1/s1.
What are the key properties of N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide?
N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide has a molecular weight of 481.53 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 66895517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).