2-[(3S)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C19H18F2N4O2 — CID 53467583

IUPAC2-[(3S)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ncc(F)cn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C19H18F2N4O2/c1-24(19-22-8-12(21)9-23-19)13-3-5-17-15(7-13)14-6-11(20)2-4-16(14)25(17)10-18(26)27/h2,4,6,8-9,13H,3,5,7,10H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeyVWOIUAYZYVSQOQ-ZDUSSCGKSA-N
MW372.38 g/mol
LogP2.79
Rot. Bonds4

About 2-[(3S)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[(3S)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 53467583) has the molecular formula C19H18F2N4O2 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID53467583
Molecular FormulaC19H18F2N4O2
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name2-[(3S)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ncc(F)cn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C19H18F2N4O2/c1-24(19-22-8-12(21)9-23-19)13-3-5-17-15(7-13)14-6-11(20)2-4-16(14)25(17)10-18(26)27/h2,4,6,8-9,13H,3,5,7,10H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeyVWOIUAYZYVSQOQ-ZDUSSCGKSA-N
XLogP2.79
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.79
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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Related Compounds

N-acetyl-N-[3-(diacetylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-1-yl]acetamide
CID 11526540
1-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(pyrimidin-5-yl)-1H-indole
CID 52942395
(3-Imidazol-1-ylmethyl-indol-1-yl)-acetic acid
CID 13594154
4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747242
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-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid
CID 45272704
2-[4-[4-[[7-[(3,5-Difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
CID 46227277
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 53467583) is 2-[(3S)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(c1ncc(F)cn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is VWOIUAYZYVSQOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18F2N4O2/c1-24(19-22-8-12(21)9-23-19)13-3-5-17-15(7-13)14-6-11(20)2-4-16(14)25(17)10-18(26)27/h2,4,6,8-9,13H,3,5,7,10H2,1H3,(H,26,27)/t13-/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 372.38 g/mol, XLogP of 2.79, 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-[(5-fluoropyrimidin-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 53467583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).