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

C29H29F2N5O6 — CID 166564391

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ncccc2N2CCOC3(COC3)[C@@H]2C)CN1c1nc(C(F)F)nc2c1oc1ccccc12
InChIInChI=1S/C29H29F2N5O6/c1-16-29(14-39-15-29)40-11-10-35(16)19-7-5-9-32-27(19)41-17-12-20(28(37)38-2)36(13-17)26-23-22(33-25(34-26)24(30)31)18-6-3-4-8-21(18)42-23/h3-9,16-17,20,24H,10-15H2,1-2H3/t16-,17-,20-/m0/s1
InChIKeyWFYGWGFLRZWTNV-ZWOKBUDYSA-N
MW581.58 g/mol
LogP3.90
Rot. Bonds6

About 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

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 (PubChem CID 166564391) has the molecular formula C29H29F2N5O6 and a molecular weight of 581.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID166564391
Molecular FormulaC29H29F2N5O6
Molecular Weight581.58 g/mol
Exact Mass581.21
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ncccc2N2CCOC3(COC3)[C@@H]2C)CN1c1nc(C(F)F)nc2c1oc1ccccc12
InChIInChI=1S/C29H29F2N5O6/c1-16-29(14-39-15-29)40-11-10-35(16)19-7-5-9-32-27(19)41-17-12-20(28(37)38-2)36(13-17)26-23-22(33-25(34-26)24(30)31)18-6-3-4-8-21(18)42-23/h3-9,16-17,20,24H,10-15H2,1-2H3/t16-,17-,20-/m0/s1
InChIKeyWFYGWGFLRZWTNV-ZWOKBUDYSA-N
XLogP3.90
TPSA112.28 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-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 166124776
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
tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[3-methoxy-2-(methylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylate
CID 166564420
(4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 167287881
(2S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-3-methoxy-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 166124825
(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,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 176860592
(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
(2S,4S)-1-(2-methyl-[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-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 176860840
(2S)-4-[[5-(2-amino-3-pyridinyl)-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 166124552
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@H](Oc2ncccc2N2CCOC3(COC3)[C@@H]2C)CN1c1nc(C(F)F)nc2c1oc1ccccc12.
What is the InChIKey of 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?
The InChIKey is WFYGWGFLRZWTNV-ZWOKBUDYSA-N. The full InChI is InChI=1S/C29H29F2N5O6/c1-16-29(14-39-15-29)40-11-10-35(16)19-7-5-9-32-27(19)41-17-12-20(28(37)38-2)36(13-17)26-23-22(33-25(34-26)24(30)31)18-6-3-4-8-21(18)42-23/h3-9,16-17,20,24H,10-15H2,1-2H3/t16-,17-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 581.58 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166564391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).