2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid

C36H35ClF3N7O6S2 — CID 68764532

IUPAC2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid
SMILESCCCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCOC(=O)[C@H](C)NC(=O)CCN)cc2)c1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C34H34ClN7O4S2.C2HF3O2/c1-3-14-39-31-27(17-37)30(22-6-10-26(11-7-22)45-15-16-46-34(44)21(2)40-29(43)12-13-36)28(18-38)33(42-31)48-20-25-19-47-32(41-25)23-4-8-24(35)9-5-23;3-2(4,5)1(6)7/h4-11,19,21H,3,12-16,20,36H2,1-2H3,(H,39,42)(H,40,43);(H,6,7)/t21-;/m0./s1
InChIKeyMGKISORHXFUBCM-BOXHHOBZSA-N
MW818.30 g/mol
LogP6.79
Rot. Bonds16

About 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid (PubChem CID 68764532) has the molecular formula C36H35ClF3N7O6S2 and a molecular weight of 818.30 g/mol. Its IUPAC name is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid
PubChem CID68764532
Molecular FormulaC36H35ClF3N7O6S2
Molecular Weight818.30 g/mol
Exact Mass817.17
IUPAC Name2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid
SMILESCCCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCOC(=O)[C@H](C)NC(=O)CCN)cc2)c1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C34H34ClN7O4S2.C2HF3O2/c1-3-14-39-31-27(17-37)30(22-6-10-26(11-7-22)45-15-16-46-34(44)21(2)40-29(43)12-13-36)28(18-38)33(42-31)48-20-25-19-47-32(41-25)23-4-8-24(35)9-5-23;3-2(4,5)1(6)7/h4-11,19,21H,3,12-16,20,36H2,1-2H3,(H,39,42)(H,40,43);(H,6,7)/t21-;/m0./s1
InChIKeyMGKISORHXFUBCM-BOXHHOBZSA-N
XLogP6.79
TPSA213.34 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.30
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid (CID 68764532) is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid is CCCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCOC(=O)[C@H](C)NC(=O)CCN)cc2)c1C#N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is MGKISORHXFUBCM-BOXHHOBZSA-N. The full InChI is InChI=1S/C34H34ClN7O4S2.C2HF3O2/c1-3-14-39-31-27(17-37)30(22-6-10-26(11-7-22)45-15-16-46-34(44)21(2)40-29(43)12-13-36)28(18-38)33(42-31)48-20-25-19-47-32(41-25)23-4-8-24(35)9-5-23;3-2(4,5)1(6)7/h4-11,19,21H,3,12-16,20,36H2,1-2H3,(H,39,42)(H,40,43);(H,6,7)/t21-;/m0./s1.
What are the key properties of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid?
2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 818.30 g/mol, XLogP of 6.79, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-(3-aminopropanoylamino)propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68764532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).