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

C25H33FN6O2 — CID 130359240

IUPAC1-[(1R,2R,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-methylcyclopentyl]-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](C)[C@H]1CF
InChIInChI=1S/C25H33FN6O2/c1-16-21(13-26)18(10-11-34-4)12-22(16)28-25(33)29-24-17(2)23(19-14-27-31(3)15-19)30-32(24)20-8-6-5-7-9-20/h5-9,14-16,18,21-22H,10-13H2,1-4H3,(H2,28,29,33)/t16-,18-,21-,22-/m1/s1
InChIKeyNMJXIBIHSXVJPE-LVOPCWDJSA-N
MW468.58 g/mol
LogP4.35
Rot. Bonds8

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

1-[(1R,2R,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-methylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130359240) has the molecular formula C25H33FN6O2 and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[(1R,2R,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-methylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1R,2R,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-methylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130359240
Molecular FormulaC25H33FN6O2
Molecular Weight468.58 g/mol
Exact Mass468.26
IUPAC Name1-[(1R,2R,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-methylcyclopentyl]-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](C)[C@H]1CF
InChIInChI=1S/C25H33FN6O2/c1-16-21(13-26)18(10-11-34-4)12-22(16)28-25(33)29-24-17(2)23(19-14-27-31(3)15-19)30-32(24)20-8-6-5-7-9-20/h5-9,14-16,18,21-22H,10-13H2,1-4H3,(H2,28,29,33)/t16-,18-,21-,22-/m1/s1
InChIKeyNMJXIBIHSXVJPE-LVOPCWDJSA-N
XLogP4.35
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,2R,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-methylcyclopentyl]-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,2R,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-methylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(1R,2R,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-methylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130359240) is 1-[(1R,2R,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-methylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(1R,2R,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-methylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(1R,2R,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-methylcyclopentyl]-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](C)[C@H]1CF.
What is the InChIKey of 1-[(1R,2R,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-methylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is NMJXIBIHSXVJPE-LVOPCWDJSA-N. The full InChI is InChI=1S/C25H33FN6O2/c1-16-21(13-26)18(10-11-34-4)12-22(16)28-25(33)29-24-17(2)23(19-14-27-31(3)15-19)30-32(24)20-8-6-5-7-9-20/h5-9,14-16,18,21-22H,10-13H2,1-4H3,(H2,28,29,33)/t16-,18-,21-,22-/m1/s1.
What are the key properties of 1-[(1R,2R,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-methylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(1R,2R,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-methylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 468.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-methylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130359240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).