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

C20H18F4N4O2 — CID 53467790

IUPAC2-[(3S)-6-fluoro-3-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1nccc(C(F)(F)F)n1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C20H18F4N4O2/c1-27(19-25-7-6-17(26-19)20(22,23)24)12-3-5-16-14(9-12)13-8-11(21)2-4-15(13)28(16)10-18(29)30/h2,4,6-8,12H,3,5,9-10H2,1H3,(H,29,30)/t12-/m0/s1
InChIKeyOQQTYCISRDFCRY-LBPRGKRZSA-N
MW422.38 g/mol
LogP3.67
Rot. Bonds4

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

2-[(3S)-6-fluoro-3-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 53467790) has the molecular formula C20H18F4N4O2 and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID53467790
Molecular FormulaC20H18F4N4O2
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Name2-[(3S)-6-fluoro-3-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1nccc(C(F)(F)F)n1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C20H18F4N4O2/c1-27(19-25-7-6-17(26-19)20(22,23)24)12-3-5-16-14(9-12)13-8-11(21)2-4-15(13)28(16)10-18(29)30/h2,4,6-8,12H,3,5,9-10H2,1H3,(H,29,30)/t12-/m0/s1
InChIKeyOQQTYCISRDFCRY-LBPRGKRZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-fluoro-3-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-fluoro-3-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 53467790) is 2-[(3S)-6-fluoro-3-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(c1nccc(C(F)(F)F)n1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is OQQTYCISRDFCRY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18F4N4O2/c1-27(19-25-7-6-17(26-19)20(22,23)24)12-3-5-16-14(9-12)13-8-11(21)2-4-15(13)28(16)10-18(29)30/h2,4,6-8,12H,3,5,9-10H2,1H3,(H,29,30)/t12-/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-6-fluoro-3-[methyl-[4-(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-[(3S)-6-fluoro-3-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 53467790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).