4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide

C30H25FN6O3 — CID 54771039

IUPAC4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCOc1cc(C2=NCCO2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C30H25FN6O3/c1-39-26-16-22(29-32-14-15-40-29)8-12-25(26)34-30-35-27-13-9-23(18-37(27)36-30)20-4-6-21(7-5-20)28(38)33-17-19-2-10-24(31)11-3-19/h2-13,16,18H,14-15,17H2,1H3,(H,33,38)(H,34,36)
InChIKeyVMZKLPWEFPHQRF-UHFFFAOYSA-N
MW536.57 g/mol
LogP4.99
Rot. Bonds8

About 4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide

4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 54771039) has the molecular formula C30H25FN6O3 and a molecular weight of 536.57 g/mol. Its IUPAC name is 4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID54771039
Molecular FormulaC30H25FN6O3
Molecular Weight536.57 g/mol
Exact Mass536.20
IUPAC Name4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCOc1cc(C2=NCCO2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C30H25FN6O3/c1-39-26-16-22(29-32-14-15-40-29)8-12-25(26)34-30-35-27-13-9-23(18-37(27)36-30)20-4-6-21(7-5-20)28(38)33-17-19-2-10-24(31)11-3-19/h2-13,16,18H,14-15,17H2,1H3,(H,33,38)(H,34,36)
InChIKeyVMZKLPWEFPHQRF-UHFFFAOYSA-N
XLogP4.99
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 54771039) is 4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is COc1cc(C2=NCCO2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is VMZKLPWEFPHQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O3/c1-39-26-16-22(29-32-14-15-40-29)8-12-25(26)34-30-35-27-13-9-23(18-37(27)36-30)20-4-6-21(7-5-20)28(38)33-17-19-2-10-24(31)11-3-19/h2-13,16,18H,14-15,17H2,1H3,(H,33,38)(H,34,36).
What are the key properties of 4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 536.57 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 54771039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).