2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid

C20H17F2N3O3S — CID 156815297

IUPAC2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2cccc(N3CC[C@H](Oc4ccc(C(F)F)cn4)C3)c2)n1
InChIInChI=1S/C20H17F2N3O3S/c21-18(22)13-4-5-17(23-9-13)28-15-6-7-25(10-15)14-3-1-2-12(8-14)19-24-16(11-29-19)20(26)27/h1-5,8-9,11,15,18H,6-7,10H2,(H,26,27)/t15-/m0/s1
InChIKeyFTSGRLICQGDNSN-HNNXBMFYSA-N
MW417.44 g/mol
LogP4.50
Rot. Bonds6

About 2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid

2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 156815297) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID156815297
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2cccc(N3CC[C@H](Oc4ccc(C(F)F)cn4)C3)c2)n1
InChIInChI=1S/C20H17F2N3O3S/c21-18(22)13-4-5-17(23-9-13)28-15-6-7-25(10-15)14-3-1-2-12(8-14)19-24-16(11-29-19)20(26)27/h1-5,8-9,11,15,18H,6-7,10H2,(H,26,27)/t15-/m0/s1
InChIKeyFTSGRLICQGDNSN-HNNXBMFYSA-N
XLogP4.50
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazol-4-yl]methanol
CID 156814981
2-(3-hydroxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140162
(4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158548981
2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 122565779
2-phenyl-5-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 175576181
2-[3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22687524
(3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 99623059
3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
CID 118075231
6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]pyridazine-3-carboxamide
CID 133446274
2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
CID 57057806
[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 129418276
1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59541040

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid (CID 156815297) is 2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-c2cccc(N3CC[C@H](Oc4ccc(C(F)F)cn4)C3)c2)n1.
What is the InChIKey of 2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FTSGRLICQGDNSN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c21-18(22)13-4-5-17(23-9-13)28-15-6-7-25(10-15)14-3-1-2-12(8-14)19-24-16(11-29-19)20(26)27/h1-5,8-9,11,15,18H,6-7,10H2,(H,26,27)/t15-/m0/s1.
What are the key properties of 2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid?
2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 417.44 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-[[5-(difluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156815297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).