(Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile

C27H19F2N5O4S — CID 98395285

IUPAC(Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile
SMILESCc1cc(C(=O)/C(C#N)=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C27H19F2N5O4S/c1-16-12-22(17(2)33(16)20-5-7-21(8-6-20)38-26(28)29)25(35)19(15-30)13-18-4-9-24(23(14-18)34(36)37)39-27-31-10-3-11-32-27/h3-14,26H,1-2H3/b19-13-
InChIKeyHHESJOIZKJPAMG-UYRXBGFRSA-N
MW547.54 g/mol
LogP6.33
Rot. Bonds9

About (Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile

(Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile (PubChem CID 98395285) has the molecular formula C27H19F2N5O4S and a molecular weight of 547.54 g/mol. Its IUPAC name is (Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile
PubChem CID98395285
Molecular FormulaC27H19F2N5O4S
Molecular Weight547.54 g/mol
Exact Mass547.11
IUPAC Name(Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile
SMILESCc1cc(C(=O)/C(C#N)=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C27H19F2N5O4S/c1-16-12-22(17(2)33(16)20-5-7-21(8-6-20)38-26(28)29)25(35)19(15-30)13-18-4-9-24(23(14-18)34(36)37)39-27-31-10-3-11-32-27/h3-14,26H,1-2H3/b19-13-
InChIKeyHHESJOIZKJPAMG-UYRXBGFRSA-N
XLogP6.33
TPSA123.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
CID 92934370
(E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
CID 6216238
(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2415440
(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
CID 21381236
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate
CID 2453249
(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 6138412
ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate
CID 4787110
3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
CID 5201829
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 46790121
2-[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 7433451
2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 3878149
(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide
CID 126149204

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile (CID 98395285) is (Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile is Cc1cc(C(=O)/C(C#N)=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of (Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile?
The InChIKey is HHESJOIZKJPAMG-UYRXBGFRSA-N. The full InChI is InChI=1S/C27H19F2N5O4S/c1-16-12-22(17(2)33(16)20-5-7-21(8-6-20)38-26(28)29)25(35)19(15-30)13-18-4-9-24(23(14-18)34(36)37)39-27-31-10-3-11-32-27/h3-14,26H,1-2H3/b19-13-.
What are the key properties of (Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile?
(Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile has a molecular weight of 547.54 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile is sourced from PubChem (CID 98395285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).