1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C31H38F2N8O3 — CID 130355332

IUPAC1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(CNOC)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C
InChIInChI=1S/C31H38F2N8O3/c1-19-28(21-15-34-39(2)17-21)38-41(23-9-7-6-8-10-23)30(19)37-31(42)36-26-14-27(22(18-43-4)16-35-44-5)40(3)29(26)20-11-12-24(32)25(33)13-20/h6-13,15,17,22,26-27,29,35H,14,16,18H2,1-5H3,(H2,36,37,42)/t22?,26-,27+,29+/m1/s1
InChIKeyXNFAYDSOFCCDOQ-YKARMQMJSA-N
MW608.69 g/mol
LogP4.21
Rot. Bonds11

About 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355332) has the molecular formula C31H38F2N8O3 and a molecular weight of 608.69 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355332
Molecular FormulaC31H38F2N8O3
Molecular Weight608.69 g/mol
Exact Mass608.30
IUPAC Name1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(CNOC)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C
InChIInChI=1S/C31H38F2N8O3/c1-19-28(21-15-34-39(2)17-21)38-41(23-9-7-6-8-10-23)30(19)37-31(42)36-26-14-27(22(18-43-4)16-35-44-5)40(3)29(26)20-11-12-24(32)25(33)13-20/h6-13,15,17,22,26-27,29,35H,14,16,18H2,1-5H3,(H2,36,37,42)/t22?,26-,27+,29+/m1/s1
InChIKeyXNFAYDSOFCCDOQ-YKARMQMJSA-N
XLogP4.21
TPSA110.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.69
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355332) is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC(CNOC)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C.
What is the InChIKey of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is XNFAYDSOFCCDOQ-YKARMQMJSA-N. The full InChI is InChI=1S/C31H38F2N8O3/c1-19-28(21-15-34-39(2)17-21)38-41(23-9-7-6-8-10-23)30(19)37-31(42)36-26-14-27(22(18-43-4)16-35-44-5)40(3)29(26)20-11-12-24(32)25(33)13-20/h6-13,15,17,22,26-27,29,35H,14,16,18H2,1-5H3,(H2,36,37,42)/t22?,26-,27+,29+/m1/s1.
What are the key properties of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 608.69 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).