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

C31H29F3N4O5S — CID 175627903

IUPAC1-[(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
SMILESC#Cc1cnc(O[C@H]2C[C@@H](C(C)=O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)c([C@]2(F)CCS(=O)(=O)C(C)(C)C2)c1
InChIInChI=1S/C31H29F3N4O5S/c1-5-18-12-21(31(34)10-11-44(40,41)30(3,4)16-31)29(35-14-18)42-19-13-22(17(2)39)38(15-19)28-25-24(36-27(37-28)26(32)33)20-8-6-7-9-23(20)43-25/h1,6-9,12,14,19,22,26H,10-11,13,15-16H2,2-4H3/t19-,22-,31-/m0/s1
InChIKeyZLBWPNGAPFRSQZ-QKLIORBZSA-N
MW626.66 g/mol
LogP5.46
Rot. Bonds6

About 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

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 (PubChem CID 175627903) has the molecular formula C31H29F3N4O5S and a molecular weight of 626.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID175627903
Molecular FormulaC31H29F3N4O5S
Molecular Weight626.66 g/mol
Exact Mass626.18
IUPAC Name1-[(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
SMILESC#Cc1cnc(O[C@H]2C[C@@H](C(C)=O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)c([C@]2(F)CCS(=O)(=O)C(C)(C)C2)c1
InChIInChI=1S/C31H29F3N4O5S/c1-5-18-12-21(31(34)10-11-44(40,41)30(3,4)16-31)29(35-14-18)42-19-13-22(17(2)39)38(15-19)28-25-24(36-27(37-28)26(32)33)20-8-6-7-9-23(20)43-25/h1,6-9,12,14,19,22,26H,10-11,13,15-16H2,2-4H3/t19-,22-,31-/m0/s1
InChIKeyZLBWPNGAPFRSQZ-QKLIORBZSA-N
XLogP5.46
TPSA115.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4R,5R)-4-fluoro-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 166124917
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,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166124908
(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
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
(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 175628711
tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate
CID 166564402
methyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylate
CID 166564391
(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(5-methyl-1,3-oxazol-4-yl)ethynyl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 176860599
(2S)-1-[2-(1,1-difluoroethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 166124513
(2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 176860754

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cnc(O[C@H]2C[C@@H](C(C)=O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)c([C@]2(F)CCS(=O)(=O)C(C)(C)C2)c1.
What is the InChIKey of 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?
The InChIKey is ZLBWPNGAPFRSQZ-QKLIORBZSA-N. The full InChI is InChI=1S/C31H29F3N4O5S/c1-5-18-12-21(31(34)10-11-44(40,41)30(3,4)16-31)29(35-14-18)42-19-13-22(17(2)39)38(15-19)28-25-24(36-27(37-28)26(32)33)20-8-6-7-9-23(20)43-25/h1,6-9,12,14,19,22,26H,10-11,13,15-16H2,2-4H3/t19-,22-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 626.66 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175627903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).