2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C20H18F4N4O2 — CID 53467789

IUPAC2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ncc(C(F)(F)F)cn1)[C@@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C20H18F4N4O2/c1-27(19-25-8-11(9-26-19)20(22,23)24)13-3-5-17-15(7-13)14-6-12(21)2-4-16(14)28(17)10-18(29)30/h2,4,6,8-9,13H,3,5,7,10H2,1H3,(H,29,30)/t13-/m1/s1
InChIKeyMIHFCRASMBXREX-CYBMUJFWSA-N
MW422.38 g/mol
LogP3.67
Rot. Bonds4

About 2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 53467789) has the molecular formula C20H18F4N4O2 and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID53467789
Molecular FormulaC20H18F4N4O2
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Name2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ncc(C(F)(F)F)cn1)[C@@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C20H18F4N4O2/c1-27(19-25-8-11(9-26-19)20(22,23)24)13-3-5-17-15(7-13)14-6-12(21)2-4-16(14)28(17)10-18(29)30/h2,4,6,8-9,13H,3,5,7,10H2,1H3,(H,29,30)/t13-/m1/s1
InChIKeyMIHFCRASMBXREX-CYBMUJFWSA-N
XLogP3.67
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic 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

N-acetyl-N-[3-(diacetylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]acetamide
CID 11526540
(3-Imidazol-1-ylmethyl-indol-1-yl)-acetic acid
CID 13594154
4-(1-(2-methoxyethyl)-1H-indol-3-yl)-N-phenylpyrimidin-2-amine
CID 44445991
bis(2,2,2-trifluoroacetic acid);(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine
CID 44555845
2-[(6R)-6-[(4-fluorophenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]acetic acid
CID 45270148
2-[4-[4-[[7-[(3,5-Difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
CID 46227277
(11R,12R)-4-fluoro-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid)
CID 49797594
bis(2,2,2-trifluoroacetic acid);(11R,12R)-4-(trifluoromethyl)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-amine
CID 49797602
bis(2,2,2-trifluoroacetic acid);(11R,12R)-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine
CID 49797635
(11R,12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid)
CID 49797651
5-[[3-[3-(Trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine
CID 134152596
N-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-ynamide
CID 168275771

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 53467789) is 2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(c1ncc(C(F)(F)F)cn1)[C@@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is MIHFCRASMBXREX-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18F4N4O2/c1-27(19-25-8-11(9-26-19)20(22,23)24)13-3-5-17-15(7-13)14-6-12(21)2-4-16(14)28(17)10-18(29)30/h2,4,6,8-9,13H,3,5,7,10H2,1H3,(H,29,30)/t13-/m1/s1.
What are the key properties of 2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 422.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-fluoro-3-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 53467789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).