(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C26H24FN5O2S — CID 126460639

IUPAC(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@@H](NCc3nc(-c4ccc(F)cc4)cs3)C[C@@H]12
InChIInChI=1S/C26H24FN5O2S/c27-17-7-5-15(6-8-17)22-14-35-24(30-22)12-28-18-10-23-25(33)31-21(26(34)32(23)13-18)9-16-11-29-20-4-2-1-3-19(16)20/h1-8,11,14,18,21,23,28-29H,9-10,12-13H2,(H,31,33)/t18-,21-,23-/m0/s1
InChIKeyRGOXPQVFKXSFFG-HARLFGEKSA-N
MW489.58 g/mol
LogP3.23
Rot. Bonds6

About (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 126460639) has the molecular formula C26H24FN5O2S and a molecular weight of 489.58 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID126460639
Molecular FormulaC26H24FN5O2S
Molecular Weight489.58 g/mol
Exact Mass489.16
IUPAC Name(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@@H](NCc3nc(-c4ccc(F)cc4)cs3)C[C@@H]12
InChIInChI=1S/C26H24FN5O2S/c27-17-7-5-15(6-8-17)22-14-35-24(30-22)12-28-18-10-23-25(33)31-21(26(34)32(23)13-18)9-16-11-29-20-4-2-1-3-19(16)20/h1-8,11,14,18,21,23,28-29H,9-10,12-13H2,(H,31,33)/t18-,21-,23-/m0/s1
InChIKeyRGOXPQVFKXSFFG-HARLFGEKSA-N
XLogP3.23
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 126460639) is (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@@H](NCc3nc(-c4ccc(F)cc4)cs3)C[C@@H]12.
What is the InChIKey of (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is RGOXPQVFKXSFFG-HARLFGEKSA-N. The full InChI is InChI=1S/C26H24FN5O2S/c27-17-7-5-15(6-8-17)22-14-35-24(30-22)12-28-18-10-23-25(33)31-21(26(34)32(23)13-18)9-16-11-29-20-4-2-1-3-19(16)20/h1-8,11,14,18,21,23,28-29H,9-10,12-13H2,(H,31,33)/t18-,21-,23-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 489.58 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 126460639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).