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

C32H35F2N5O6 — CID 166124776

IUPACtert-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
SMILESC[C@@H]1N(c2cccnc2OC2C[C@@H](C(=O)OC(C)(C)C)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2
InChIInChI=1S/C32H35F2N5O6/c1-18-32(16-41-17-32)42-13-12-38(18)21-9-7-11-35-29(21)43-19-14-22(30(40)45-31(2,3)4)39(15-19)28-25-24(36-27(37-28)26(33)34)20-8-5-6-10-23(20)44-25/h5-11,18-19,22,26H,12-17H2,1-4H3/t18-,19?,22-/m0/s1
InChIKeyFKIULYNSGBCQHW-NOAQKIQUSA-N
MW623.66 g/mol
LogP5.07
Rot. Bonds6

About 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

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 (PubChem CID 166124776) has the molecular formula C32H35F2N5O6 and a molecular weight of 623.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166124776
Molecular FormulaC32H35F2N5O6
Molecular Weight623.66 g/mol
Exact Mass623.26
IUPAC Nametert-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
SMILESC[C@@H]1N(c2cccnc2OC2C[C@@H](C(=O)OC(C)(C)C)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2
InChIInChI=1S/C32H35F2N5O6/c1-18-32(16-41-17-32)42-13-12-38(18)21-9-7-11-35-29(21)43-19-14-22(30(40)45-31(2,3)4)39(15-19)28-25-24(36-27(37-28)26(33)34)20-8-5-6-10-23(20)44-25/h5-11,18-19,22,26H,12-17H2,1-4H3/t18-,19?,22-/m0/s1
InChIKeyFKIULYNSGBCQHW-NOAQKIQUSA-N
XLogP5.07
TPSA112.28 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.66
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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,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-(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-[[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)-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)-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,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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1N(c2cccnc2OC2C[C@@H](C(=O)OC(C)(C)C)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2.
What is the InChIKey of 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?
The InChIKey is FKIULYNSGBCQHW-NOAQKIQUSA-N. The full InChI is InChI=1S/C32H35F2N5O6/c1-18-32(16-41-17-32)42-13-12-38(18)21-9-7-11-35-29(21)43-19-14-22(30(40)45-31(2,3)4)39(15-19)28-25-24(36-27(37-28)26(33)34)20-8-5-6-10-23(20)44-25/h5-11,18-19,22,26H,12-17H2,1-4H3/t18-,19?,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 623.66 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166124776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).