1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea

C30H31FN8O3 — CID 135226330

IUPAC1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc4nnc(C)n4c3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C30H31FN8O3/c1-19-27(22-11-14-26-35-34-20(2)38(26)17-22)36-39(24-7-5-4-6-8-24)29(19)33-30(40)32-25-18-37(15-16-41-3)42-28(25)21-9-12-23(31)13-10-21/h4-14,17,25,28H,15-16,18H2,1-3H3,(H2,32,33,40)/t25-,28+/m1/s1
InChIKeyPSKAJCLKOSMWKJ-NAKRPHOHSA-N
MW570.63 g/mol
LogP4.46
Rot. Bonds8

About 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135226330) has the molecular formula C30H31FN8O3 and a molecular weight of 570.63 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135226330
Molecular FormulaC30H31FN8O3
Molecular Weight570.63 g/mol
Exact Mass570.25
IUPAC Name1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc4nnc(C)n4c3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C30H31FN8O3/c1-19-27(22-11-14-26-35-34-20(2)38(26)17-22)36-39(24-7-5-4-6-8-24)29(19)33-30(40)32-25-18-37(15-16-41-3)42-28(25)21-9-12-23(31)13-10-21/h4-14,17,25,28H,15-16,18H2,1-3H3,(H2,32,33,40)/t25-,28+/m1/s1
InChIKeyPSKAJCLKOSMWKJ-NAKRPHOHSA-N
XLogP4.46
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea (CID 135226330) is 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc4nnc(C)n4c3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)O1.
What is the InChIKey of 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is PSKAJCLKOSMWKJ-NAKRPHOHSA-N. The full InChI is InChI=1S/C30H31FN8O3/c1-19-27(22-11-14-26-35-34-20(2)38(26)17-22)36-39(24-7-5-4-6-8-24)29(19)33-30(40)32-25-18-37(15-16-41-3)42-28(25)21-9-12-23(31)13-10-21/h4-14,17,25,28H,15-16,18H2,1-3H3,(H2,32,33,40)/t25-,28+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 570.63 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).