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

C30H35FN6O2 — CID 130359239

IUPAC1-[(1R,2S,3S,4S)-3-(fluoromethyl)-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]1CF
InChIInChI=1S/C30H35FN6O2/c1-20-28(23-18-32-36(2)19-23)35-37(24-12-8-5-9-13-24)29(20)34-30(38)33-26-16-22(14-15-39-3)25(17-31)27(26)21-10-6-4-7-11-21/h4-13,18-19,22,25-27H,14-17H2,1-3H3,(H2,33,34,38)/t22-,25+,26-,27-/m1/s1
InChIKeyPXZJCWAMLKFECZ-WWUMMRACSA-N
MW530.65 g/mol
LogP5.50
Rot. Bonds9

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

1-[(1R,2S,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130359239) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-[(1R,2S,3S,4S)-3-(fluoromethyl)-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-(fluoromethyl)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130359239
Molecular FormulaC30H35FN6O2
Molecular Weight530.65 g/mol
Exact Mass530.28
IUPAC Name1-[(1R,2S,3S,4S)-3-(fluoromethyl)-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]1CF
InChIInChI=1S/C30H35FN6O2/c1-20-28(23-18-32-36(2)19-23)35-37(24-12-8-5-9-13-24)29(20)34-30(38)33-26-16-22(14-15-39-3)25(17-31)27(26)21-10-6-4-7-11-21/h4-13,18-19,22,25-27H,14-17H2,1-3H3,(H2,33,34,38)/t22-,25+,26-,27-/m1/s1
InChIKeyPXZJCWAMLKFECZ-WWUMMRACSA-N
XLogP5.50
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,2S,3S,4S)-3-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130359239) is 1-[(1R,2S,3S,4S)-3-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-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]1CF.
What is the InChIKey of 1-[(1R,2S,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is PXZJCWAMLKFECZ-WWUMMRACSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-20-28(23-18-32-36(2)19-23)35-37(24-12-8-5-9-13-24)29(20)34-30(38)33-26-16-22(14-15-39-3)25(17-31)27(26)21-10-6-4-7-11-21/h4-13,18-19,22,25-27H,14-17H2,1-3H3,(H2,33,34,38)/t22-,25+,26-,27-/m1/s1.
What are the key properties of 1-[(1R,2S,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(1R,2S,3S,4S)-3-(fluoromethyl)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 530.65 g/mol, XLogP of 5.50, 9 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-(fluoromethyl)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130359239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).