1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea

C28H36F3N5O5 — CID 71041564

IUPAC1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OC[C@H](O)COC)nn2C2=CCCC=C2)[C@H](c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C28H36F3N5O5/c1-17-26(36(19-7-5-4-6-8-19)34-27(17)41-16-20(37)15-40-3)33-28(38)32-24-14-35(9-10-39-2)13-21(24)18-11-22(29)25(31)23(30)12-18/h5,7-8,11-12,20-21,24,37H,4,6,9-10,13-16H2,1-3H3,(H2,32,33,38)/t20-,21+,24-/m1/s1
InChIKeyIDEZGQSVRLWLJT-ZFGGDYGUSA-N
MW579.62 g/mol
LogP3.42
Rot. Bonds12

About 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea

1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea (PubChem CID 71041564) has the molecular formula C28H36F3N5O5 and a molecular weight of 579.62 g/mol. Its IUPAC name is 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea
PubChem CID71041564
Molecular FormulaC28H36F3N5O5
Molecular Weight579.62 g/mol
Exact Mass579.27
IUPAC Name1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OC[C@H](O)COC)nn2C2=CCCC=C2)[C@H](c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C28H36F3N5O5/c1-17-26(36(19-7-5-4-6-8-19)34-27(17)41-16-20(37)15-40-3)33-28(38)32-24-14-35(9-10-39-2)13-21(24)18-11-22(29)25(31)23(30)12-18/h5,7-8,11-12,20-21,24,37H,4,6,9-10,13-16H2,1-3H3,(H2,32,33,38)/t20-,21+,24-/m1/s1
InChIKeyIDEZGQSVRLWLJT-ZFGGDYGUSA-N
XLogP3.42
TPSA110.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea (CID 71041564) is 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OC[C@H](O)COC)nn2C2=CCCC=C2)[C@H](c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
The InChIKey is IDEZGQSVRLWLJT-ZFGGDYGUSA-N. The full InChI is InChI=1S/C28H36F3N5O5/c1-17-26(36(19-7-5-4-6-8-19)34-27(17)41-16-20(37)15-40-3)33-28(38)32-24-14-35(9-10-39-2)13-21(24)18-11-22(29)25(31)23(30)12-18/h5,7-8,11-12,20-21,24,37H,4,6,9-10,13-16H2,1-3H3,(H2,32,33,38)/t20-,21+,24-/m1/s1.
What are the key properties of 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea has a molecular weight of 579.62 g/mol, XLogP of 3.42, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclohexa-1,5-dien-1-yl-3-[(2R)-2-hydroxy-3-methoxypropoxy]-4-methylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).