N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide

C19H16F2N4O3S — CID 130408591

IUPACN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)Nc2nccs2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H16F2N4O3S/c1-9-14(16(26)18(28)24-19-22-6-7-29-19)10(2)25(3)15(9)17(27)23-11-4-5-12(20)13(21)8-11/h4-8H,1-3H3,(H,23,27)(H,22,24,28)
InChIKeyVZFAGBWODUBWGT-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.45
Rot. Bonds5

About N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide

N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide (PubChem CID 130408591) has the molecular formula C19H16F2N4O3S and a molecular weight of 418.43 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide
PubChem CID130408591
Molecular FormulaC19H16F2N4O3S
Molecular Weight418.43 g/mol
Exact Mass418.09
IUPAC NameN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)Nc2nccs2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H16F2N4O3S/c1-9-14(16(26)18(28)24-19-22-6-7-29-19)10(2)25(3)15(9)17(27)23-11-4-5-12(20)13(21)8-11/h4-8H,1-3H3,(H,23,27)(H,22,24,28)
InChIKeyVZFAGBWODUBWGT-UHFFFAOYSA-N
XLogP3.45
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide (CID 130408591) is N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide is Cc1c(C(=O)C(=O)Nc2nccs2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide?
The InChIKey is VZFAGBWODUBWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O3S/c1-9-14(16(26)18(28)24-19-22-6-7-29-19)10(2)25(3)15(9)17(27)23-11-4-5-12(20)13(21)8-11/h4-8H,1-3H3,(H,23,27)(H,22,24,28).
What are the key properties of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide has a molecular weight of 418.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 130408591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).