1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid

C26H29F6N3O5 — CID 87980574

IUPAC1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cc(F)ccc4F)C[C@@H]2N(C)CC3)c(F)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28F3N3O3.C2HF3O2/c1-30-11-10-24(16-5-7-19(32-2)22(33-3)21(16)27)9-8-15(13-20(24)30)28-23(31)29-18-12-14(25)4-6-17(18)26;3-2(4,5)1(6)7/h4-7,12,15,20H,8-11,13H2,1-3H3,(H2,28,29,31);(H,6,7)/t15-,20+,24+;/m1./s1
InChIKeyITNNKFZWKJBBEM-XJVRPQCWSA-N
MW577.52 g/mol
LogP5.07
Rot. Bonds5

About 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid

1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 87980574) has the molecular formula C26H29F6N3O5 and a molecular weight of 577.52 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID87980574
Molecular FormulaC26H29F6N3O5
Molecular Weight577.52 g/mol
Exact Mass577.20
IUPAC Name1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cc(F)ccc4F)C[C@@H]2N(C)CC3)c(F)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28F3N3O3.C2HF3O2/c1-30-11-10-24(16-5-7-19(32-2)22(33-3)21(16)27)9-8-15(13-20(24)30)28-23(31)29-18-12-14(25)4-6-17(18)26;3-2(4,5)1(6)7/h4-7,12,15,20H,8-11,13H2,1-3H3,(H2,28,29,31);(H,6,7)/t15-,20+,24+;/m1./s1
InChIKeyITNNKFZWKJBBEM-XJVRPQCWSA-N
XLogP5.07
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)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

Related Compounds

1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 87979269
1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
CID 87980579
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 87980620
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 11455758
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-fluoro-5-methylphenyl)urea
CID 91138765
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 90857514
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea
CID 91128366
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 11398329
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea
CID 91557675
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 11273517
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea
CID 11455759
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 90955942

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid (CID 87980574) is 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid is COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cc(F)ccc4F)C[C@@H]2N(C)CC3)c(F)c1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is ITNNKFZWKJBBEM-XJVRPQCWSA-N. The full InChI is InChI=1S/C24H28F3N3O3.C2HF3O2/c1-30-11-10-24(16-5-7-19(32-2)22(33-3)21(16)27)9-8-15(13-20(24)30)28-23(31)29-18-12-14(25)4-6-17(18)26;3-2(4,5)1(6)7/h4-7,12,15,20H,8-11,13H2,1-3H3,(H2,28,29,31);(H,6,7)/t15-,20+,24+;/m1./s1.
What are the key properties of 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid?
1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 577.52 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87980574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).