1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea

C30H36F3N5O5 — CID 71015412

IUPAC1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-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]3COC(C)(C)O3)nn2-c2ccccc2)[C@H](c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C30H36F3N5O5/c1-18-27(38(20-8-6-5-7-9-20)36-28(18)41-16-21-17-42-30(2,3)43-21)35-29(39)34-25-15-37(10-11-40-4)14-22(25)19-12-23(31)26(33)24(32)13-19/h5-9,12-13,21-22,25H,10-11,14-17H2,1-4H3,(H2,34,35,39)/t21-,22+,25-/m1/s1
InChIKeyLBKSNDJJDAMONY-OTNCWRBYSA-N
MW603.64 g/mol
LogP4.36
Rot. Bonds10

About 1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea

1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea (PubChem CID 71015412) has the molecular formula C30H36F3N5O5 and a molecular weight of 603.64 g/mol. Its IUPAC name is 1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea
PubChem CID71015412
Molecular FormulaC30H36F3N5O5
Molecular Weight603.64 g/mol
Exact Mass603.27
IUPAC Name1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-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]3COC(C)(C)O3)nn2-c2ccccc2)[C@H](c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C30H36F3N5O5/c1-18-27(38(20-8-6-5-7-9-20)36-28(18)41-16-21-17-42-30(2,3)43-21)35-29(39)34-25-15-37(10-11-40-4)14-22(25)19-12-23(31)26(33)24(32)13-19/h5-9,12-13,21-22,25H,10-11,14-17H2,1-4H3,(H2,34,35,39)/t21-,22+,25-/m1/s1
InChIKeyLBKSNDJJDAMONY-OTNCWRBYSA-N
XLogP4.36
TPSA99.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.64
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea with MolForge

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Related Compounds

1-[(3s,4r)-4-[3,4-Bis(Fluoranyl)phenyl]-1-(2-Methoxyethyl)pyrrolidin-3-Yl]-3-(5-Ethoxy-4-Methyl-2-Phenyl-Pyrazol-3-Yl)urea
CID 118128728
US10323022, Example 468
CID 71014532
US10323022, Example 271
CID 71015339
US10323022, Example 565
CID 71015377
US10323022, Example 564
CID 71015378
US10323022, Example 393
CID 71015392
US10323022, Example 392
CID 71015477
US10323022, Example 400
CID 71015489
US10323022, Example 470
CID 71015739
US10323022, Example 275
CID 71015752
US10323022, Example 605
CID 71015857
US10323022, Example 277
CID 71015882

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea (CID 71015412) is 1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-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]3COC(C)(C)O3)nn2-c2ccccc2)[C@H](c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
The InChIKey is LBKSNDJJDAMONY-OTNCWRBYSA-N. The full InChI is InChI=1S/C30H36F3N5O5/c1-18-27(38(20-8-6-5-7-9-20)36-28(18)41-16-21-17-42-30(2,3)43-21)35-29(39)34-25-15-37(10-11-40-4)14-22(25)19-12-23(31)26(33)24(32)13-19/h5-9,12-13,21-22,25H,10-11,14-17H2,1-4H3,(H2,34,35,39)/t21-,22+,25-/m1/s1.
What are the key properties of 1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea has a molecular weight of 603.64 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71015412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).