1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone

C28H25ClF4N4O5S — CID 175627930

IUPAC1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H](Oc2ncc(Cl)cc2[C@@]2(F)CCS(=O)(=O)C[C@@H]2C)CN1c1nc(C(F)(F)F)nc2c1oc1ccccc12
InChIInChI=1S/C28H25ClF4N4O5S/c1-14-13-43(39,40)8-7-27(14,30)19-9-16(29)11-34-25(19)41-17-10-20(15(2)38)37(12-17)24-23-22(35-26(36-24)28(31,32)33)18-5-3-4-6-21(18)42-23/h3-6,9,11,14,17,20H,7-8,10,12-13H2,1-2H3/t14-,17-,20-,27+/m0/s1
InChIKeyFIKCLRCWNKJCRS-VXSWVANWSA-N
MW641.04 g/mol
LogP5.68
Rot. Bonds5

About 1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone

1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone (PubChem CID 175627930) has the molecular formula C28H25ClF4N4O5S and a molecular weight of 641.04 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone
PubChem CID175627930
Molecular FormulaC28H25ClF4N4O5S
Molecular Weight641.04 g/mol
Exact Mass640.12
IUPAC Name1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H](Oc2ncc(Cl)cc2[C@@]2(F)CCS(=O)(=O)C[C@@H]2C)CN1c1nc(C(F)(F)F)nc2c1oc1ccccc12
InChIInChI=1S/C28H25ClF4N4O5S/c1-14-13-43(39,40)8-7-27(14,30)19-9-16(29)11-34-25(19)41-17-10-20(15(2)38)37(12-17)24-23-22(35-26(36-24)28(31,32)33)18-5-3-4-6-21(18)42-23/h3-6,9,11,14,17,20H,7-8,10,12-13H2,1-2H3/t14-,17-,20-,27+/m0/s1
InChIKeyFIKCLRCWNKJCRS-VXSWVANWSA-N
XLogP5.68
TPSA115.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.04
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate
CID 171724347
(2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166125006
5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid
CID 171724409
1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone
CID 175627889
(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-hydroxy-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166124937
(2S)-4-[[5-bromo-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166124799
1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone
CID 175627903
tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate
CID 171560686
(2S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166124665
(2S,4S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-pyrimidin-5-yl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166564407
(2S,4S)-4-[[5-(1-cyclopropylpyrazol-4-yl)-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166564408
(2S)-4-[[5-(2-amino-4-oxopent-2-en-3-yl)-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166124536

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone (CID 175627930) is 1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1C[C@H](Oc2ncc(Cl)cc2[C@@]2(F)CCS(=O)(=O)C[C@@H]2C)CN1c1nc(C(F)(F)F)nc2c1oc1ccccc12.
What is the InChIKey of 1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone?
The InChIKey is FIKCLRCWNKJCRS-VXSWVANWSA-N. The full InChI is InChI=1S/C28H25ClF4N4O5S/c1-14-13-43(39,40)8-7-27(14,30)19-9-16(29)11-34-25(19)41-17-10-20(15(2)38)37(12-17)24-23-22(35-26(36-24)28(31,32)33)18-5-3-4-6-21(18)42-23/h3-6,9,11,14,17,20H,7-8,10,12-13H2,1-2H3/t14-,17-,20-,27+/m0/s1.
What are the key properties of 1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone?
1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone has a molecular weight of 641.04 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 175627930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).