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

C29H32F2N6O2 — CID 130355292

IUPAC1-[(1R,2S,4S)-3,3-difluoro-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)C1(F)F
InChIInChI=1S/C29H32F2N6O2/c1-19-26(21-17-32-36(2)18-21)35-37(23-12-8-5-9-13-23)27(19)34-28(38)33-24-16-22(14-15-39-3)29(30,31)25(24)20-10-6-4-7-11-20/h4-13,17-18,22,24-25H,14-16H2,1-3H3,(H2,33,34,38)/t22-,24-,25+/m1/s1
InChIKeyORDGPZUCNIZUHI-GPXOXTDOSA-N
MW534.61 g/mol
LogP5.55
Rot. Bonds8

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

1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355292) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355292
Molecular FormulaC29H32F2N6O2
Molecular Weight534.61 g/mol
Exact Mass534.26
IUPAC Name1-[(1R,2S,4S)-3,3-difluoro-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)C1(F)F
InChIInChI=1S/C29H32F2N6O2/c1-19-26(21-17-32-36(2)18-21)35-37(23-12-8-5-9-13-23)27(19)34-28(38)33-24-16-22(14-15-39-3)29(30,31)25(24)20-10-6-4-7-11-20/h4-13,17-18,22,24-25H,14-16H2,1-3H3,(H2,33,34,38)/t22-,24-,25+/m1/s1
InChIKeyORDGPZUCNIZUHI-GPXOXTDOSA-N
XLogP5.55
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-3,3-difluoro-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,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355292) is 1-[(1R,2S,4S)-3,3-difluoro-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,4S)-3,3-difluoro-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,4S)-3,3-difluoro-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)C1(F)F.
What is the InChIKey of 1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is ORDGPZUCNIZUHI-GPXOXTDOSA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-19-26(21-17-32-36(2)18-21)35-37(23-12-8-5-9-13-23)27(19)34-28(38)33-24-16-22(14-15-39-3)29(30,31)25(24)20-10-6-4-7-11-20/h4-13,17-18,22,24-25H,14-16H2,1-3H3,(H2,33,34,38)/t22-,24-,25+/m1/s1.
What are the key properties of 1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 534.61 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).