4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid

C30H31F5N6O4 — CID 70156617

IUPAC4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@@H]1CC[C@H](n2cc(-n3c(-c4cn(C)c5ccc(F)cc45)nn(CO)c3=O)c3cc(F)ccc32)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30F2N6O2.C2HF3O2/c1-32(2)13-17-4-7-20(10-17)34-15-26(22-12-19(30)6-9-25(22)34)36-27(31-35(16-37)28(36)38)23-14-33(3)24-8-5-18(29)11-21(23)24;3-2(4,5)1(6)7/h5-6,8-9,11-12,14-15,17,20,37H,4,7,10,13,16H2,1-3H3;(H,6,7)/t17-,20+;/m1./s1
InChIKeyJCBGOGOMFOAFLR-XLCHORMMSA-N
MW634.61 g/mol
LogP4.91
Rot. Bonds6

About 4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid

4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 70156617) has the molecular formula C30H31F5N6O4 and a molecular weight of 634.61 g/mol. Its IUPAC name is 4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
PubChem CID70156617
Molecular FormulaC30H31F5N6O4
Molecular Weight634.61 g/mol
Exact Mass634.23
IUPAC Name4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@@H]1CC[C@H](n2cc(-n3c(-c4cn(C)c5ccc(F)cc45)nn(CO)c3=O)c3cc(F)ccc32)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30F2N6O2.C2HF3O2/c1-32(2)13-17-4-7-20(10-17)34-15-26(22-12-19(30)6-9-25(22)34)36-27(31-35(16-37)28(36)38)23-14-33(3)24-8-5-18(29)11-21(23)24;3-2(4,5)1(6)7/h5-6,8-9,11-12,14-15,17,20,37H,4,7,10,13,16H2,1-3H3;(H,6,7)/t17-,20+;/m1./s1
InChIKeyJCBGOGOMFOAFLR-XLCHORMMSA-N
XLogP4.91
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.61
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (CID 70156617) is 4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is CN(C)C[C@@H]1CC[C@H](n2cc(-n3c(-c4cn(C)c5ccc(F)cc45)nn(CO)c3=O)c3cc(F)ccc32)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is JCBGOGOMFOAFLR-XLCHORMMSA-N. The full InChI is InChI=1S/C28H30F2N6O2.C2HF3O2/c1-32(2)13-17-4-7-20(10-17)34-15-26(22-12-19(30)6-9-25(22)34)36-27(31-35(16-37)28(36)38)23-14-33(3)24-8-5-18(29)11-21(23)24;3-2(4,5)1(6)7/h5-6,8-9,11-12,14-15,17,20,37H,4,7,10,13,16H2,1-3H3;(H,6,7)/t17-,20+;/m1./s1.
What are the key properties of 4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 634.61 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70156617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).