4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid

C26H23F5N6O3 — CID 18337784

IUPAC4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2n[nH]c(=O)n2-c2cn([C@H]3CC[C@@H](N)C3)c3ccc(F)cc23)c2cc(F)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22F2N6O.C2HF3O2/c1-30-11-19(17-8-13(25)2-6-20(17)30)23-28-29-24(33)32(23)22-12-31(16-5-4-15(27)10-16)21-7-3-14(26)9-18(21)22;3-2(4,5)1(6)7/h2-3,6-9,11-12,15-16H,4-5,10,27H2,1H3,(H,29,33);(H,6,7)/t15-,16+;/m1./s1
InChIKeyGHYQOQXKQYZUBF-RCPFAERMSA-N
MW562.50 g/mol
LogP4.64
Rot. Bonds3

About 4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid

4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 18337784) has the molecular formula C26H23F5N6O3 and a molecular weight of 562.50 g/mol. Its IUPAC name is 4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
PubChem CID18337784
Molecular FormulaC26H23F5N6O3
Molecular Weight562.50 g/mol
Exact Mass562.18
IUPAC Name4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2n[nH]c(=O)n2-c2cn([C@H]3CC[C@@H](N)C3)c3ccc(F)cc23)c2cc(F)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22F2N6O.C2HF3O2/c1-30-11-19(17-8-13(25)2-6-20(17)30)23-28-29-24(33)32(23)22-12-31(16-5-4-15(27)10-16)21-7-3-14(26)9-18(21)22;3-2(4,5)1(6)7/h2-3,6-9,11-12,15-16H,4-5,10,27H2,1H3,(H,29,33);(H,6,7)/t15-,16+;/m1./s1
InChIKeyGHYQOQXKQYZUBF-RCPFAERMSA-N
XLogP4.64
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.50
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid (CID 18337784) is 4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid is Cn1cc(-c2n[nH]c(=O)n2-c2cn([C@H]3CC[C@@H](N)C3)c3ccc(F)cc23)c2cc(F)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is GHYQOQXKQYZUBF-RCPFAERMSA-N. The full InChI is InChI=1S/C24H22F2N6O.C2HF3O2/c1-30-11-19(17-8-13(25)2-6-20(17)30)23-28-29-24(33)32(23)22-12-31(16-5-4-15(27)10-16)21-7-3-14(26)9-18(21)22;3-2(4,5)1(6)7/h2-3,6-9,11-12,15-16H,4-5,10,27H2,1H3,(H,29,33);(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of 4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?
4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 562.50 g/mol, XLogP of 4.64, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18337784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).