1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

C29H30F2N6O3 — CID 134567476

About 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 134567476) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 134567476
• Molecular Formula: C29H30F2N6O3
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.23
• IUPAC Name: 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C29H30F2N6O3/c1-17-26(20-15-32-18(2)33-16-20)36-37(21-7-5-4-6-8-21)28(17)35-29(38)34-25-14-22(11-12-39-3)40-27(25)19-9-10-23(30)24(31)13-19/h4-10,13,15-16,22,25,27H,11-12,14H2,1-3H3,(H2,34,35,38)/t22-,25-,27+/m1/s1
• InChIKey: TYLXZXJTHSZBSZ-JBBQQGGESA-N
• XLogP: 5.28
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 134567476) is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.

What is the InChIKey of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is TYLXZXJTHSZBSZ-JBBQQGGESA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-17-26(20-15-32-18(2)33-16-20)36-37(21-7-5-4-6-8-21)28(17)35-29(38)34-25-14-22(11-12-39-3)40-27(25)19-9-10-23(30)24(31)13-19/h4-10,13,15-16,22,25,27H,11-12,14H2,1-3H3,(H2,34,35,38)/t22-,25-,27+/m1/s1.

What are the key properties of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 548.59 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 134567476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).