1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

C22H19FN4O2S — CID 3860338

IUPAC1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCOc1ccc(-c2nc(-c3cc(C(N)=O)c(C)n3Cc3cccc(F)c3)cs2)cn1
InChIInChI=1S/C22H19FN4O2S/c1-13-17(21(24)28)9-19(27(13)11-14-4-3-5-16(23)8-14)18-12-30-22(26-18)15-6-7-20(29-2)25-10-15/h3-10,12H,11H2,1-2H3,(H2,24,28)
InChIKeyYBIJNMHHVRUKGS-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.28
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (PubChem CID 3860338) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
PubChem CID3860338
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCOc1ccc(-c2nc(-c3cc(C(N)=O)c(C)n3Cc3cccc(F)c3)cs2)cn1
InChIInChI=1S/C22H19FN4O2S/c1-13-17(21(24)28)9-19(27(13)11-14-4-3-5-16(23)8-14)18-12-30-22(26-18)15-6-7-20(29-2)25-10-15/h3-10,12H,11H2,1-2H3,(H2,24,28)
InChIKeyYBIJNMHHVRUKGS-UHFFFAOYSA-N
XLogP4.28
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide
CID 10094283
[4-[[4-(2,2,2-Trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-[6-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-pyridinyl]methanone
CID 168271637
3-Benzoyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-2-amine
CID 2348086
2-(4-methoxyphenyl)-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 27662197
2,5-Dimethyl-1-(3-methoxyphenyl-thiazol-4-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-benzylamide
CID 90280608
US9670157, 33 2,5-Dimethyl-1-(3-methoxyphenyl-thiazol-4-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-benzylamide
CID 134128245
(2-Amino-1-(4-(4-fluorophenyl)thiazol-2-yl)indolizin-3-yl)(4-methoxyphenyl)methanone
CID 16958341
[4-[[2-(4-Methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 39984682
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-(3-methoxypropoxy)-N-methylpyridine-3-carboxamide
CID 53556657
[3-(4-Ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 72135927
(3R,5R)-5-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 134805009
[4-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 9362917

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (CID 3860338) is 1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is COc1ccc(-c2nc(-c3cc(C(N)=O)c(C)n3Cc3cccc(F)c3)cs2)cn1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The InChIKey is YBIJNMHHVRUKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-13-17(21(24)28)9-19(27(13)11-14-4-3-5-16(23)8-14)18-12-30-22(26-18)15-6-7-20(29-2)25-10-15/h3-10,12H,11H2,1-2H3,(H2,24,28).
What are the key properties of 1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3860338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).