1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C29H33FN6O2 — CID 130355289

IUPAC1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)[C@H]1F
InChIInChI=1S/C29H33FN6O2/c1-19-27(22-17-31-35(2)18-22)34-36(23-12-8-5-9-13-23)28(19)33-29(37)32-24-16-21(14-15-38-3)26(30)25(24)20-10-6-4-7-11-20/h4-13,17-18,21,24-26H,14-16H2,1-3H3,(H2,32,33,37)/t21-,24-,25+,26+/m1/s1
InChIKeyPDLSAVPWTOWLIQ-AFQFEXIYSA-N
MW516.62 g/mol
LogP5.25
Rot. Bonds8

About 1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355289) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355289
Molecular FormulaC29H33FN6O2
Molecular Weight516.62 g/mol
Exact Mass516.26
IUPAC Name1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)[C@H]1F
InChIInChI=1S/C29H33FN6O2/c1-19-27(22-17-31-35(2)18-22)34-36(23-12-8-5-9-13-23)28(19)33-29(37)32-24-16-21(14-15-38-3)26(30)25(24)20-10-6-4-7-11-20/h4-13,17-18,21,24-26H,14-16H2,1-3H3,(H2,32,33,37)/t21-,24-,25+,26+/m1/s1
InChIKeyPDLSAVPWTOWLIQ-AFQFEXIYSA-N
XLogP5.25
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355289) is 1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)[C@H]1F.
What is the InChIKey of 1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is PDLSAVPWTOWLIQ-AFQFEXIYSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-19-27(22-17-31-35(2)18-22)34-36(23-12-8-5-9-13-23)28(19)33-29(37)32-24-16-21(14-15-38-3)26(30)25(24)20-10-6-4-7-11-20/h4-13,17-18,21,24-26H,14-16H2,1-3H3,(H2,32,33,37)/t21-,24-,25+,26+/m1/s1.
What are the key properties of 1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 516.62 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).