1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one

C31H31F2N7O3 — CID 147475550

IUPAC1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3ccc4nc(C)nn4c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C31H31F2N7O3/c1-19-27(15-25(41)13-23-17-38(11-12-42-3)43-30(23)22-14-26(32)31(33)34-16-22)40(24-7-5-4-6-8-24)37-29(19)21-9-10-28-35-20(2)36-39(28)18-21/h4-10,14,16,18,23,30H,11-13,15,17H2,1-3H3/t23-,30+/m1/s1
InChIKeyFCPSOJKEPRBJOK-DJUQAAIZSA-N
MW587.63 g/mol
LogP4.62
Rot. Bonds10

About 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one

1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 147475550) has the molecular formula C31H31F2N7O3 and a molecular weight of 587.63 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one
PubChem CID147475550
Molecular FormulaC31H31F2N7O3
Molecular Weight587.63 g/mol
Exact Mass587.25
IUPAC Name1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3ccc4nc(C)nn4c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C31H31F2N7O3/c1-19-27(15-25(41)13-23-17-38(11-12-42-3)43-30(23)22-14-26(32)31(33)34-16-22)40(24-7-5-4-6-8-24)37-29(19)21-9-10-28-35-20(2)36-39(28)18-21/h4-10,14,16,18,23,30H,11-13,15,17H2,1-3H3/t23-,30+/m1/s1
InChIKeyFCPSOJKEPRBJOK-DJUQAAIZSA-N
XLogP4.62
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.63
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The IUPAC name of 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one (CID 147475550) is 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The canonical SMILES for 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3ccc4nc(C)nn4c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1.
What is the InChIKey of 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The InChIKey is FCPSOJKEPRBJOK-DJUQAAIZSA-N. The full InChI is InChI=1S/C31H31F2N7O3/c1-19-27(15-25(41)13-23-17-38(11-12-42-3)43-30(23)22-14-26(32)31(33)34-16-22)40(24-7-5-4-6-8-24)37-29(19)21-9-10-28-35-20(2)36-39(28)18-21/h4-10,14,16,18,23,30H,11-13,15,17H2,1-3H3/t23-,30+/m1/s1.
What are the key properties of 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one?
1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 587.63 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 147475550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).