fluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate

C24H20Cl3FN4O3S2 — CID 142300063

IUPACfluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CC4NCC[C@@H]4C3)s2)cc1Cl)C(=O)OF
InChIInChI=1S/C24H20Cl3FN4O3S2/c1-11(23(34)35-28)4-15-16(26)5-13(6-17(15)27)21(33)31-24-30-20(19-7-14(25)10-36-19)22(37-24)32-8-12-2-3-29-18(12)9-32/h4-7,10,12,18,29H,2-3,8-9H2,1H3,(H,30,31,33)/b11-4+/t12-,18?/m1/s1
InChIKeyJUYFOYVTHKVQDB-GIQVSFDOSA-N
MW601.94 g/mol
LogP6.71
Rot. Bonds6

About fluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate

fluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate (PubChem CID 142300063) has the molecular formula C24H20Cl3FN4O3S2 and a molecular weight of 601.94 g/mol. Its IUPAC name is fluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Namefluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate
PubChem CID142300063
Molecular FormulaC24H20Cl3FN4O3S2
Molecular Weight601.94 g/mol
Exact Mass600.00
IUPAC Namefluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CC4NCC[C@@H]4C3)s2)cc1Cl)C(=O)OF
InChIInChI=1S/C24H20Cl3FN4O3S2/c1-11(23(34)35-28)4-15-16(26)5-13(6-17(15)27)21(33)31-24-30-20(19-7-14(25)10-36-19)22(37-24)32-8-12-2-3-29-18(12)9-32/h4-7,10,12,18,29H,2-3,8-9H2,1H3,(H,30,31,33)/b11-4+/t12-,18?/m1/s1
InChIKeyJUYFOYVTHKVQDB-GIQVSFDOSA-N
XLogP6.71
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.94
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze fluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate with MolForge

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Related Compounds

3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide
CID 134342801
ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate
CID 134342855
ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate
CID 134342856
(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 134342857
(E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-[1-(3,3-difluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 134342903
(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 134343069
5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 139298545
5-[2-[[3,5-Dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 139298547
(E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 139298559
(E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
CID 139324002
3-[2,6-Dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 173812437
ethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate
CID 175140504

Frequently Asked Questions

What is the IUPAC name of fluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate?
The IUPAC name of fluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate (CID 142300063) is fluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate.
What is the SMILES notation for fluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate?
The canonical SMILES for fluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate is C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CC4NCC[C@@H]4C3)s2)cc1Cl)C(=O)OF.
What is the InChIKey of fluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate?
The InChIKey is JUYFOYVTHKVQDB-GIQVSFDOSA-N. The full InChI is InChI=1S/C24H20Cl3FN4O3S2/c1-11(23(34)35-28)4-15-16(26)5-13(6-17(15)27)21(33)31-24-30-20(19-7-14(25)10-36-19)22(37-24)32-8-12-2-3-29-18(12)9-32/h4-7,10,12,18,29H,2-3,8-9H2,1H3,(H,30,31,33)/b11-4+/t12-,18?/m1/s1.
What are the key properties of fluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate?
fluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate has a molecular weight of 601.94 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro (E)-3-[4-[[5-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 142300063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).