2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid

C29H28F3N5O5 — CID 178002531

IUPAC2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid
SMILESC[C@@H]1C[C@H](Oc2nc3ccccc3n2[C@@H]2CCOCC2F)CN1c1nc(C(F)F)nc2c1oc1ccccc12.O=CO
InChIInChI=1S/C28H26F3N5O3.CH2O2/c1-15-12-16(38-28-32-19-7-3-4-8-21(19)36(28)20-10-11-37-14-18(20)29)13-35(15)27-24-23(33-26(34-27)25(30)31)17-6-2-5-9-22(17)39-24;2-1-3/h2-9,15-16,18,20,25H,10-14H2,1H3;1H,(H,2,3)/t15-,16+,18?,20-;/m1./s1
InChIKeyTWLPXKYMRLDIKD-IYDVIOEYSA-N
MW583.57 g/mol
LogP5.71
Rot. Bonds5

About 2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid

2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid (PubChem CID 178002531) has the molecular formula C29H28F3N5O5 and a molecular weight of 583.57 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid
PubChem CID178002531
Molecular FormulaC29H28F3N5O5
Molecular Weight583.57 g/mol
Exact Mass583.20
IUPAC Name2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid
SMILESC[C@@H]1C[C@H](Oc2nc3ccccc3n2[C@@H]2CCOCC2F)CN1c1nc(C(F)F)nc2c1oc1ccccc12.O=CO
InChIInChI=1S/C28H26F3N5O3.CH2O2/c1-15-12-16(38-28-32-19-7-3-4-8-21(19)36(28)20-10-11-37-14-18(20)29)13-35(15)27-24-23(33-26(34-27)25(30)31)17-6-2-5-9-22(17)39-24;2-1-3/h2-9,15-16,18,20,25H,10-14H2,1H3;1H,(H,2,3)/t15-,16+,18?,20-;/m1./s1
InChIKeyTWLPXKYMRLDIKD-IYDVIOEYSA-N
XLogP5.71
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.57
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-[1-[(4R)-1-acetyl-3-methylpiperidin-4-yl]benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 178002727
2-(difluoromethyl)-4-[(3S)-3-[7-fluoro-1-[(3R,4S)-3-methyloxan-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;nitrous acid
CID 178002681
1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone
CID 178002524
(2S,4S)-4-[1-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 178002683
(4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol
CID 178002477
(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
5-chloro-3-(3-methylmorpholin-4-yl)-1H-pyridin-2-one;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid
CID 166124692
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
2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one
CID 178002447
(2S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166124752
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)-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

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid?
The IUPAC name of 2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid (CID 178002531) is 2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid.
What is the SMILES notation for 2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid?
The canonical SMILES for 2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid is C[C@@H]1C[C@H](Oc2nc3ccccc3n2[C@@H]2CCOCC2F)CN1c1nc(C(F)F)nc2c1oc1ccccc12.O=CO.
What is the InChIKey of 2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid?
The InChIKey is TWLPXKYMRLDIKD-IYDVIOEYSA-N. The full InChI is InChI=1S/C28H26F3N5O3.CH2O2/c1-15-12-16(38-28-32-19-7-3-4-8-21(19)36(28)20-10-11-37-14-18(20)29)13-35(15)27-24-23(33-26(34-27)25(30)31)17-6-2-5-9-22(17)39-24;2-1-3/h2-9,15-16,18,20,25H,10-14H2,1H3;1H,(H,2,3)/t15-,16+,18?,20-;/m1./s1.
What are the key properties of 2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid?
2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid has a molecular weight of 583.57 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-[(2R,4S)-4-[1-[(4R)-3-fluorooxan-4-yl]benzimidazol-2-yl]oxy-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;formic acid is sourced from PubChem (CID 178002531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).