1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid

C29H29F5N6O4 — CID 122530386

IUPAC1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid
SMILESCOCc1ccc(C2CC2(F)F)c(CNC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28F2N6O2.C2HF3O2/c1-17-24(20-14-31-34(2)15-20)33-35(21-7-5-4-6-8-21)25(17)32-26(36)30-13-19-11-18(16-37-3)9-10-22(19)23-12-27(23,28)29;3-2(4,5)1(6)7/h4-11,14-15,23H,12-13,16H2,1-3H3,(H2,30,32,36);(H,6,7)
InChIKeyUXSGUYOMGCFMGK-UHFFFAOYSA-N
MW620.58 g/mol
LogP5.81
Rot. Bonds8

About 1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid

1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 122530386) has the molecular formula C29H29F5N6O4 and a molecular weight of 620.58 g/mol. Its IUPAC name is 1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID122530386
Molecular FormulaC29H29F5N6O4
Molecular Weight620.58 g/mol
Exact Mass620.22
IUPAC Name1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid
SMILESCOCc1ccc(C2CC2(F)F)c(CNC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28F2N6O2.C2HF3O2/c1-17-24(20-14-31-34(2)15-20)33-35(21-7-5-4-6-8-21)25(17)32-26(36)30-13-19-11-18(16-37-3)9-10-22(19)23-12-27(23,28)29;3-2(4,5)1(6)7/h4-11,14-15,23H,12-13,16H2,1-3H3,(H2,30,32,36);(H,6,7)
InChIKeyUXSGUYOMGCFMGK-UHFFFAOYSA-N
XLogP5.81
TPSA123.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.58
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid (CID 122530386) is 1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid is COCc1ccc(C2CC2(F)F)c(CNC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is UXSGUYOMGCFMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2.C2HF3O2/c1-17-24(20-14-31-34(2)15-20)33-35(21-7-5-4-6-8-21)25(17)32-26(36)30-13-19-11-18(16-37-3)9-10-22(19)23-12-27(23,28)29;3-2(4,5)1(6)7/h4-11,14-15,23H,12-13,16H2,1-3H3,(H2,30,32,36);(H,6,7).
What are the key properties of 1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid?
1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 620.58 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122530386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).