2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine

C33H29F3N8O6 — CID 177223587

IUPAC2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESC[C@H]1N(c2cc(C#Cc3ccn(C)n3)cnc2O[C@H]2C[C@@H]([N+](=O)[O-])N(c3nc(C(F)F)nc4c3oc3cccc(F)c34)C2)CCOC12COC2
InChIInChI=1S/C33H29F3N8O6/c1-18-33(16-47-17-33)48-11-10-42(18)23-12-19(6-7-20-8-9-41(2)40-20)14-37-32(23)49-21-13-25(44(45)46)43(15-21)31-28-27(38-30(39-31)29(35)36)26-22(34)4-3-5-24(26)50-28/h3-5,8-9,12,14,18,21,25,29H,10-11,13,15-17H2,1-2H3/t18-,21+,25-/m1/s1
InChIKeyIVEIGKMVLRLYMZ-DHTSOJEISA-N
MW690.64 g/mol
LogP4.24
Rot. Bonds6

About 2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine

2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 177223587) has the molecular formula C33H29F3N8O6 and a molecular weight of 690.64 g/mol. Its IUPAC name is 2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID177223587
Molecular FormulaC33H29F3N8O6
Molecular Weight690.64 g/mol
Exact Mass690.22
IUPAC Name2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESC[C@H]1N(c2cc(C#Cc3ccn(C)n3)cnc2O[C@H]2C[C@@H]([N+](=O)[O-])N(c3nc(C(F)F)nc4c3oc3cccc(F)c34)C2)CCOC12COC2
InChIInChI=1S/C33H29F3N8O6/c1-18-33(16-47-17-33)48-11-10-42(18)23-12-19(6-7-20-8-9-41(2)40-20)14-37-32(23)49-21-13-25(44(45)46)43(15-21)31-28-27(38-30(39-31)29(35)36)26-22(34)4-3-5-24(26)50-28/h3-5,8-9,12,14,18,21,25,29H,10-11,13,15-17H2,1-2H3/t18-,21+,25-/m1/s1
InChIKeyIVEIGKMVLRLYMZ-DHTSOJEISA-N
XLogP4.24
TPSA146.94 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.64
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 177223587) is 2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine is C[C@H]1N(c2cc(C#Cc3ccn(C)n3)cnc2O[C@H]2C[C@@H]([N+](=O)[O-])N(c3nc(C(F)F)nc4c3oc3cccc(F)c34)C2)CCOC12COC2.
What is the InChIKey of 2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is IVEIGKMVLRLYMZ-DHTSOJEISA-N. The full InChI is InChI=1S/C33H29F3N8O6/c1-18-33(16-47-17-33)48-11-10-42(18)23-12-19(6-7-20-8-9-41(2)40-20)14-37-32(23)49-21-13-25(44(45)46)43(15-21)31-28-27(38-30(39-31)29(35)36)26-22(34)4-3-5-24(26)50-28/h3-5,8-9,12,14,18,21,25,29H,10-11,13,15-17H2,1-2H3/t18-,21+,25-/m1/s1.
What are the key properties of 2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 690.64 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-9-fluoro-4-[(2R,4S)-4-[[3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2-pyridinyl]oxy]-2-nitropyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 177223587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).