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

C30H34F2N6O2 — CID 130359423

IUPAC1-[(1R,2S,3S,4S)-3-(difluoromethyl)-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]1C(F)F
InChIInChI=1S/C30H34F2N6O2/c1-19-27(22-17-33-37(2)18-22)36-38(23-12-8-5-9-13-23)29(19)35-30(39)34-24-16-21(14-15-40-3)26(28(31)32)25(24)20-10-6-4-7-11-20/h4-13,17-18,21,24-26,28H,14-16H2,1-3H3,(H2,34,35,39)/t21-,24-,25+,26+/m1/s1
InChIKeyBELHJXAZKUSNIT-AFQFEXIYSA-N
MW548.64 g/mol
LogP5.79
Rot. Bonds9

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

1-[(1R,2S,3S,4S)-3-(difluoromethyl)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130359423) has the molecular formula C30H34F2N6O2 and a molecular weight of 548.64 g/mol. Its IUPAC name is 1-[(1R,2S,3S,4S)-3-(difluoromethyl)-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-(difluoromethyl)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130359423
Molecular FormulaC30H34F2N6O2
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Name1-[(1R,2S,3S,4S)-3-(difluoromethyl)-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]1C(F)F
InChIInChI=1S/C30H34F2N6O2/c1-19-27(22-17-33-37(2)18-22)36-38(23-12-8-5-9-13-23)29(19)35-30(39)34-24-16-21(14-15-40-3)26(28(31)32)25(24)20-10-6-4-7-11-20/h4-13,17-18,21,24-26,28H,14-16H2,1-3H3,(H2,34,35,39)/t21-,24-,25+,26+/m1/s1
InChIKeyBELHJXAZKUSNIT-AFQFEXIYSA-N
XLogP5.79
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,4S)-3-(difluoromethyl)-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-(difluoromethyl)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130359423) is 1-[(1R,2S,3S,4S)-3-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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]1C(F)F.
What is the InChIKey of 1-[(1R,2S,3S,4S)-3-(difluoromethyl)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is BELHJXAZKUSNIT-AFQFEXIYSA-N. The full InChI is InChI=1S/C30H34F2N6O2/c1-19-27(22-17-33-37(2)18-22)36-38(23-12-8-5-9-13-23)29(19)35-30(39)34-24-16-21(14-15-40-3)26(28(31)32)25(24)20-10-6-4-7-11-20/h4-13,17-18,21,24-26,28H,14-16H2,1-3H3,(H2,34,35,39)/t21-,24-,25+,26+/m1/s1.
What are the key properties of 1-[(1R,2S,3S,4S)-3-(difluoromethyl)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(1R,2S,3S,4S)-3-(difluoromethyl)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 548.64 g/mol, XLogP of 5.79, 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-(difluoromethyl)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130359423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).