methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate

C22H18FN5O4S — CID 172552770

IUPACmethyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(C)c(Oc2ncc(-n3nc4n(c3=O)C(c3ccccc3)CC4)cc2F)s1
InChIInChI=1S/C22H18FN5O4S/c1-12-21(33-19(25-12)20(29)31-2)32-18-15(23)10-14(11-24-18)28-22(30)27-16(8-9-17(27)26-28)13-6-4-3-5-7-13/h3-7,10-11,16H,8-9H2,1-2H3
InChIKeyWOMJXWDNZLVRPL-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.45
Rot. Bonds5

About methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate

methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate (PubChem CID 172552770) has the molecular formula C22H18FN5O4S and a molecular weight of 467.48 g/mol. Its IUPAC name is methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate
PubChem CID172552770
Molecular FormulaC22H18FN5O4S
Molecular Weight467.48 g/mol
Exact Mass467.11
IUPAC Namemethyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(C)c(Oc2ncc(-n3nc4n(c3=O)C(c3ccccc3)CC4)cc2F)s1
InChIInChI=1S/C22H18FN5O4S/c1-12-21(33-19(25-12)20(29)31-2)32-18-15(23)10-14(11-24-18)28-22(30)27-16(8-9-17(27)26-28)13-6-4-3-5-7-13/h3-7,10-11,16H,8-9H2,1-2H3
InChIKeyWOMJXWDNZLVRPL-UHFFFAOYSA-N
XLogP3.45
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 176770019
5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide
CID 176770071
2-[6-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-5-chloro-3-pyridinyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552751
methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7745749
1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421362
1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-methoxy-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421367
methyl 5-fluoro-6-[(3R,4R)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]pyridine-3-carboxylate
CID 66905663
methyl 5-amino-7-methyl-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 2814245
methyl 4-methyl-7-oxo-6-phenylpyrazolo[1,5-d][1,2,4]triazine-3-carboxylate
CID 12948803
methyl 5-chloro-2-[(2S)-2-phenylpyrrolidin-1-yl]pyridine-3-carboxylate
CID 129391696
methyl (2E)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 44669916
methyl 4-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847674

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate (CID 172552770) is methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate is COC(=O)c1nc(C)c(Oc2ncc(-n3nc4n(c3=O)C(c3ccccc3)CC4)cc2F)s1.
What is the InChIKey of methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate?
The InChIKey is WOMJXWDNZLVRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4S/c1-12-21(33-19(25-12)20(29)31-2)32-18-15(23)10-14(11-24-18)28-22(30)27-16(8-9-17(27)26-28)13-6-4-3-5-7-13/h3-7,10-11,16H,8-9H2,1-2H3.
What are the key properties of methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate?
methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 172552770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).