(2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid

C31H25F4N7O2S2 — CID 162675224

IUPAC(2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC[C@H]4C(=O)O)cs3)ccc21
InChIInChI=1S/C31H25F4N7O2S2/c1-2-41-15-22(27(31(33,34)35)39-40-30-38-26(25(13-36)46-30)17-5-8-19(32)9-6-17)21-12-18(7-10-23(21)41)28-37-20(16-45-28)14-42-11-3-4-24(42)29(43)44/h5-10,12,15-16,24H,2-4,11,14H2,1H3,(H,38,40)(H,43,44)/b39-27-/t24-/m0/s1
InChIKeyVYMAFXHRBJFYTP-PIHYWTKHSA-N
MW667.71 g/mol
LogP7.35
Rot. Bonds9

About (2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 162675224) has the molecular formula C31H25F4N7O2S2 and a molecular weight of 667.71 g/mol. Its IUPAC name is (2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID162675224
Molecular FormulaC31H25F4N7O2S2
Molecular Weight667.71 g/mol
Exact Mass667.14
IUPAC Name(2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC[C@H]4C(=O)O)cs3)ccc21
InChIInChI=1S/C31H25F4N7O2S2/c1-2-41-15-22(27(31(33,34)35)39-40-30-38-26(25(13-36)46-30)17-5-8-19(32)9-6-17)21-12-18(7-10-23(21)41)28-37-20(16-45-28)14-42-11-3-4-24(42)29(43)44/h5-10,12,15-16,24H,2-4,11,14H2,1H3,(H,38,40)(H,43,44)/b39-27-/t24-/m0/s1
InChIKeyVYMAFXHRBJFYTP-PIHYWTKHSA-N
XLogP7.35
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.71
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid (CID 162675224) is (2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid is CCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC[C@H]4C(=O)O)cs3)ccc21.
What is the InChIKey of (2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VYMAFXHRBJFYTP-PIHYWTKHSA-N. The full InChI is InChI=1S/C31H25F4N7O2S2/c1-2-41-15-22(27(31(33,34)35)39-40-30-38-26(25(13-36)46-30)17-5-8-19(32)9-6-17)21-12-18(7-10-23(21)41)28-37-20(16-45-28)14-42-11-3-4-24(42)29(43)44/h5-10,12,15-16,24H,2-4,11,14H2,1H3,(H,38,40)(H,43,44)/b39-27-/t24-/m0/s1.
What are the key properties of (2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 667.71 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[3-[(Z)-N-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162675224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).