(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile

C22H19F2N3OS — CID 7997832

IUPAC(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2nc(-c3ccc(OC(F)F)cc3)cs2)c(C)n1C1CC1
InChIInChI=1S/C22H19F2N3OS/c1-13-9-16(14(2)27(13)18-5-6-18)10-17(11-25)21-26-20(12-29-21)15-3-7-19(8-4-15)28-22(23)24/h3-4,7-10,12,18,22H,5-6H2,1-2H3/b17-10+
InChIKeyHCADRUZYBFKYQC-LICLKQGHSA-N
MW411.48 g/mol
LogP6.23
Rot. Bonds6

About (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 7997832) has the molecular formula C22H19F2N3OS and a molecular weight of 411.48 g/mol. Its IUPAC name is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID7997832
Molecular FormulaC22H19F2N3OS
Molecular Weight411.48 g/mol
Exact Mass411.12
IUPAC Name(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2nc(-c3ccc(OC(F)F)cc3)cs2)c(C)n1C1CC1
InChIInChI=1S/C22H19F2N3OS/c1-13-9-16(14(2)27(13)18-5-6-18)10-17(11-25)21-26-20(12-29-21)15-3-7-19(8-4-15)28-22(23)24/h3-4,7-10,12,18,22H,5-6H2,1-2H3/b17-10+
InChIKeyHCADRUZYBFKYQC-LICLKQGHSA-N
XLogP6.23
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (CID 7997832) is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1cc(/C=C(\C#N)c2nc(-c3ccc(OC(F)F)cc3)cs2)c(C)n1C1CC1.
What is the InChIKey of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is HCADRUZYBFKYQC-LICLKQGHSA-N. The full InChI is InChI=1S/C22H19F2N3OS/c1-13-9-16(14(2)27(13)18-5-6-18)10-17(11-25)21-26-20(12-29-21)15-3-7-19(8-4-15)28-22(23)24/h3-4,7-10,12,18,22H,5-6H2,1-2H3/b17-10+.
What are the key properties of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 411.48 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 7997832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).