(1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid

C24H16ClF3N4O6 — CID 136668878

IUPAC(1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid
SMILESO=C1C(C2=N[C@H](C(=O)O)[C@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@H]23)=C(O)c2ccccc21
InChIInChI=1S/C24H16ClF3N4O6/c25-12-7-9(24(26,27)28)8-30-20(12)29-5-6-32-21(35)13-14(22(32)36)17(23(37)38)31-16(13)15-18(33)10-3-1-2-4-11(10)19(15)34/h1-4,7-8,13-14,17,33H,5-6H2,(H,29,30)(H,37,38)/t13-,14-,17-/m0/s1
InChIKeyAXPQYEJHEOPSMS-ZQIUZPCESA-N
MW548.86 g/mol
LogP2.84
Rot. Bonds6

About (1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid

(1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid (PubChem CID 136668878) has the molecular formula C24H16ClF3N4O6 and a molecular weight of 548.86 g/mol. Its IUPAC name is (1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid
PubChem CID136668878
Molecular FormulaC24H16ClF3N4O6
Molecular Weight548.86 g/mol
Exact Mass548.07
IUPAC Name(1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid
SMILESO=C1C(C2=N[C@H](C(=O)O)[C@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@H]23)=C(O)c2ccccc21
InChIInChI=1S/C24H16ClF3N4O6/c25-12-7-9(24(26,27)28)8-30-20(12)29-5-6-32-21(35)13-14(22(32)36)17(23(37)38)31-16(13)15-18(33)10-3-1-2-4-11(10)19(15)34/h1-4,7-8,13-14,17,33H,5-6H2,(H,29,30)(H,37,38)/t13-,14-,17-/m0/s1
InChIKeyAXPQYEJHEOPSMS-ZQIUZPCESA-N
XLogP2.84
TPSA149.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.86
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid with MolForge

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Related Compounds

(1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 136847003
(3aS,4R,7R,7aS)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 124785053
(3aR,4S,7R,7aR)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 6558282
(3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7070358
(1S,2R,6R,7S,8S,12R)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylic acid
CID 124780873
(5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1487263
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione
CID 1486831
(1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124791386
ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate
CID 124826575
ethyl (1S,2R,6R,7S,8S,12R)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate
CID 124826578
6-chloro-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4-dione
CID 78292335

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid?
The IUPAC name of (1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid (CID 136668878) is (1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid.
What is the SMILES notation for (1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid?
The canonical SMILES for (1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid is O=C1C(C2=N[C@H](C(=O)O)[C@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@H]23)=C(O)c2ccccc21.
What is the InChIKey of (1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid?
The InChIKey is AXPQYEJHEOPSMS-ZQIUZPCESA-N. The full InChI is InChI=1S/C24H16ClF3N4O6/c25-12-7-9(24(26,27)28)8-30-20(12)29-5-6-32-21(35)13-14(22(32)36)17(23(37)38)31-16(13)15-18(33)10-3-1-2-4-11(10)19(15)34/h1-4,7-8,13-14,17,33H,5-6H2,(H,29,30)(H,37,38)/t13-,14-,17-/m0/s1.
What are the key properties of (1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid?
(1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid has a molecular weight of 548.86 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid is sourced from PubChem (CID 136668878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).