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

C29H30FN9O3 — CID 135226264

About 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyltriazolo[4,5-b]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-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135226264) has the molecular formula C29H30FN9O3 and a molecular weight of 571.62 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-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135226264
• Molecular Formula: C29H30FN9O3
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.25
• IUPAC Name: 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)nnn4C)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)O1
• InChI: InChI=1S/C29H30FN9O3/c1-18-25(20-15-23-28(31-16-20)37(2)36-34-23)35-39(22-7-5-4-6-8-22)27(18)33-29(40)32-24-17-38(13-14-41-3)42-26(24)19-9-11-21(30)12-10-19/h4-12,15-16,24,26H,13-14,17H2,1-3H3,(H2,32,33,40)/t24-,26+/m1/s1
• InChIKey: BTMCCAYUJOMKTO-RSXGOPAZSA-N
• XLogP: 3.79
• TPSA: 124.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-methyltriazolo[4,5-b]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-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea (CID 135226264) is 1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyltriazolo[4,5-b]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-methyltriazolo[4,5-b]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-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)nnn4C)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-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is BTMCCAYUJOMKTO-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H30FN9O3/c1-18-25(20-15-23-28(31-16-20)37(2)36-34-23)35-39(22-7-5-4-6-8-22)27(18)33-29(40)32-24-17-38(13-14-41-3)42-26(24)19-9-11-21(30)12-10-19/h4-12,15-16,24,26H,13-14,17H2,1-3H3,(H2,32,33,40)/t24-,26+/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-methyltriazolo[4,5-b]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-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 571.62 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).