6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide

C28H21FN4O2S — CID 15292722

IUPAC6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide
SMILESCNC(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C28H21FN4O2S/c1-30-28(35)33-15-23(21-9-6-18(13-24(21)33)17-4-7-20(29)8-5-17)26(34)22-10-12-32-25(22)16-36-27(32)19-3-2-11-31-14-19/h2-15,27H,16H2,1H3,(H,30,35)
InChIKeyHWJFDGDXWNQBFR-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.86
Rot. Bonds4

About 6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide

6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide (PubChem CID 15292722) has the molecular formula C28H21FN4O2S and a molecular weight of 496.57 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide
PubChem CID15292722
Molecular FormulaC28H21FN4O2S
Molecular Weight496.57 g/mol
Exact Mass496.14
IUPAC Name6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide
SMILESCNC(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C28H21FN4O2S/c1-30-28(35)33-15-23(21-9-6-18(13-24(21)33)17-4-7-20(29)8-5-17)26(34)22-10-12-32-25(22)16-36-27(32)19-3-2-11-31-14-19/h2-15,27H,16H2,1H3,(H,30,35)
InChIKeyHWJFDGDXWNQBFR-UHFFFAOYSA-N
XLogP5.86
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide?
The IUPAC name of 6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide (CID 15292722) is 6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide.
What is the SMILES notation for 6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide?
The canonical SMILES for 6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide is CNC(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21.
What is the InChIKey of 6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide?
The InChIKey is HWJFDGDXWNQBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O2S/c1-30-28(35)33-15-23(21-9-6-18(13-24(21)33)17-4-7-20(29)8-5-17)26(34)22-10-12-32-25(22)16-36-27(32)19-3-2-11-31-14-19/h2-15,27H,16H2,1H3,(H,30,35).
What are the key properties of 6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide?
6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N-methyl-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxamide is sourced from PubChem (CID 15292722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).