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

C30H35FN6O3 — CID 130355282

IUPAC1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-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](c2ccc(F)c(CO)c2)C1
InChIInChI=1S/C30H35FN6O3/c1-19-28(23-16-32-36(2)17-23)35-37(24-7-5-4-6-8-24)29(19)34-30(39)33-27-14-20(11-12-40-3)13-25(27)21-9-10-26(31)22(15-21)18-38/h4-10,15-17,20,25,27,38H,11-14,18H2,1-3H3,(H2,33,34,39)/t20-,25-,27+/m0/s1
InChIKeyBBFMTIZWJXDOMO-QOAWAWRESA-N
MW546.65 g/mol
LogP4.93
Rot. Bonds9

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

1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355282) has the molecular formula C30H35FN6O3 and a molecular weight of 546.65 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355282
Molecular FormulaC30H35FN6O3
Molecular Weight546.65 g/mol
Exact Mass546.28
IUPAC Name1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-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](c2ccc(F)c(CO)c2)C1
InChIInChI=1S/C30H35FN6O3/c1-19-28(23-16-32-36(2)17-23)35-37(24-7-5-4-6-8-24)29(19)34-30(39)33-27-14-20(11-12-40-3)13-25(27)21-9-10-26(31)22(15-21)18-38/h4-10,15-17,20,25,27,38H,11-14,18H2,1-3H3,(H2,33,34,39)/t20-,25-,27+/m0/s1
InChIKeyBBFMTIZWJXDOMO-QOAWAWRESA-N
XLogP4.93
TPSA106.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355282) is 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-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](c2ccc(F)c(CO)c2)C1.
What is the InChIKey of 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is BBFMTIZWJXDOMO-QOAWAWRESA-N. The full InChI is InChI=1S/C30H35FN6O3/c1-19-28(23-16-32-36(2)17-23)35-37(24-7-5-4-6-8-24)29(19)34-30(39)33-27-14-20(11-12-40-3)13-25(27)21-9-10-26(31)22(15-21)18-38/h4-10,15-17,20,25,27,38H,11-14,18H2,1-3H3,(H2,33,34,39)/t20-,25-,27+/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 546.65 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).