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

C21H19F4N3O2 — CID 53468634

IUPAC2-[(3S)-6-fluoro-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ccc(C(F)(F)F)cn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C21H19F4N3O2/c1-27(19-7-2-12(10-26-19)21(23,24)25)14-4-6-18-16(9-14)15-8-13(22)3-5-17(15)28(18)11-20(29)30/h2-3,5,7-8,10,14H,4,6,9,11H2,1H3,(H,29,30)/t14-/m0/s1
InChIKeyGFCVFQWGOHHRFW-AWEZNQCLSA-N
MW421.39 g/mol
LogP4.27
Rot. Bonds4

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

2-[(3S)-6-fluoro-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 53468634) has the molecular formula C21H19F4N3O2 and a molecular weight of 421.39 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID53468634
Molecular FormulaC21H19F4N3O2
Molecular Weight421.39 g/mol
Exact Mass421.14
IUPAC Name2-[(3S)-6-fluoro-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ccc(C(F)(F)F)cn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C21H19F4N3O2/c1-27(19-7-2-12(10-26-19)21(23,24)25)14-4-6-18-16(9-14)15-8-13(22)3-5-17(15)28(18)11-20(29)30/h2-3,5,7-8,10,14H,4,6,9,11H2,1H3,(H,29,30)/t14-/m0/s1
InChIKeyGFCVFQWGOHHRFW-AWEZNQCLSA-N
XLogP4.27
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-fluoro-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-fluoro-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 53468634) is 2-[(3S)-6-fluoro-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(c1ccc(C(F)(F)F)cn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is GFCVFQWGOHHRFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19F4N3O2/c1-27(19-7-2-12(10-26-19)21(23,24)25)14-4-6-18-16(9-14)15-8-13(22)3-5-17(15)28(18)11-20(29)30/h2-3,5,7-8,10,14H,4,6,9,11H2,1H3,(H,29,30)/t14-/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-6-fluoro-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 421.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-fluoro-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 53468634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).