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

C24H22F2N6O — CID 18337785

IUPAC4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
SMILESCn1cc(-c2n[nH]c(=O)n2-c2cn([C@H]3CC[C@@H](N)C3)c3ccc(F)cc23)c2cc(F)ccc21
InChIInChI=1S/C24H22F2N6O/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/h2-3,6-9,11-12,15-16H,4-5,10,27H2,1H3,(H,29,33)/t15-,16+/m1/s1
InChIKeyXWJSSXQWQZXIOR-CVEARBPZSA-N
MW448.48 g/mol
LogP4.00
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

4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 18337785) has the molecular formula C24H22F2N6O and a molecular weight of 448.48 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.

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
PubChem CID18337785
Molecular FormulaC24H22F2N6O
Molecular Weight448.48 g/mol
Exact Mass448.18
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
SMILESCn1cc(-c2n[nH]c(=O)n2-c2cn([C@H]3CC[C@@H](N)C3)c3ccc(F)cc23)c2cc(F)ccc21
InChIInChI=1S/C24H22F2N6O/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/h2-3,6-9,11-12,15-16H,4-5,10,27H2,1H3,(H,29,33)/t15-,16+/m1/s1
InChIKeyXWJSSXQWQZXIOR-CVEARBPZSA-N
XLogP4.00
TPSA86.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
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 (CID 18337785) 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.
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?
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 is Cn1cc(-c2n[nH]c(=O)n2-c2cn([C@H]3CC[C@@H](N)C3)c3ccc(F)cc23)c2cc(F)ccc21.
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?
The InChIKey is XWJSSXQWQZXIOR-CVEARBPZSA-N. The full InChI is InChI=1S/C24H22F2N6O/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/h2-3,6-9,11-12,15-16H,4-5,10,27H2,1H3,(H,29,33)/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?
4-[1-[(1S,3R)-3-aminocyclopentyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 448.48 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 18337785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).