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

C28H23F2N5O2 — CID 42632715

IUPACN-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ncc(F)cc3F)cc(C3=NOC(c4ccccn4)C3)c2)nc1
InChIInChI=1S/C28H23F2N5O2/c1-16-6-7-23(32-14-16)18-9-19(25-13-26(37-35-25)24-5-3-4-8-31-24)11-20(10-18)28(36)34-17(2)27-22(30)12-21(29)15-33-27/h3-12,14-15,17,26H,13H2,1-2H3,(H,34,36)/t17-,26?/m1/s1
InChIKeyFTTOWRRYTIWQKZ-SIHBAMTISA-N
MW499.52 g/mol
LogP5.48
Rot. Bonds6

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

N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide (PubChem CID 42632715) has the molecular formula C28H23F2N5O2 and a molecular weight of 499.52 g/mol. Its IUPAC name is N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
PubChem CID42632715
Molecular FormulaC28H23F2N5O2
Molecular Weight499.52 g/mol
Exact Mass499.18
IUPAC NameN-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ncc(F)cc3F)cc(C3=NOC(c4ccccn4)C3)c2)nc1
InChIInChI=1S/C28H23F2N5O2/c1-16-6-7-23(32-14-16)18-9-19(25-13-26(37-35-25)24-5-3-4-8-31-24)11-20(10-18)28(36)34-17(2)27-22(30)12-21(29)15-33-27/h3-12,14-15,17,26H,13H2,1-2H3,(H,34,36)/t17-,26?/m1/s1
InChIKeyFTTOWRRYTIWQKZ-SIHBAMTISA-N
XLogP5.48
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
The IUPAC name of N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide (CID 42632715) is N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
The canonical SMILES for N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ncc(F)cc3F)cc(C3=NOC(c4ccccn4)C3)c2)nc1.
What is the InChIKey of N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
The InChIKey is FTTOWRRYTIWQKZ-SIHBAMTISA-N. The full InChI is InChI=1S/C28H23F2N5O2/c1-16-6-7-23(32-14-16)18-9-19(25-13-26(37-35-25)24-5-3-4-8-31-24)11-20(10-18)28(36)34-17(2)27-22(30)12-21(29)15-33-27/h3-12,14-15,17,26H,13H2,1-2H3,(H,34,36)/t17-,26?/m1/s1.
What are the key properties of N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide has a molecular weight of 499.52 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 42632715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).