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

C30H30F3N5O4 — CID 178002447

IUPAC2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one
SMILESC#CO.C[C@H]1COCCC1n1c(=O)[nH]c2cccc(F)c21.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1
InChIInChI=1S/C15H13F2N3O.C13H15FN2O2.C2H2O/c16-13(17)14-18-11-9-5-1-2-6-10(9)21-12(11)15(19-14)20-7-3-4-8-20;1-8-7-18-6-5-11(8)16-12-9(14)3-2-4-10(12)15-13(16)17;1-2-3/h1-2,5-6,13H,3-4,7-8H2;2-4,8,11H,5-7H2,1H3,(H,15,17);1,3H/t;8-,11?;/m.0./s1
InChIKeyYHAVWRZMWZSUCE-LUYYYBJPSA-N
MW581.60 g/mol
LogP5.93
Rot. Bonds3

About 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

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 (PubChem CID 178002447) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one
PubChem CID178002447
Molecular FormulaC30H30F3N5O4
Molecular Weight581.60 g/mol
Exact Mass581.22
IUPAC Name2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one
SMILESC#CO.C[C@H]1COCCC1n1c(=O)[nH]c2cccc(F)c21.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1
InChIInChI=1S/C15H13F2N3O.C13H15FN2O2.C2H2O/c16-13(17)14-18-11-9-5-1-2-6-10(9)21-12(11)15(19-14)20-7-3-4-8-20;1-8-7-18-6-5-11(8)16-12-9(14)3-2-4-10(12)15-13(16)17;1-2-3/h1-2,5-6,13H,3-4,7-8H2;2-4,8,11H,5-7H2,1H3,(H,15,17);1,3H/t;8-,11?;/m.0./s1
InChIKeyYHAVWRZMWZSUCE-LUYYYBJPSA-N
XLogP5.93
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CO.C[C@H]1COCCC1n1c(=O)[nH]c2cccc(F)c21.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.
What is the InChIKey of 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?
The InChIKey is YHAVWRZMWZSUCE-LUYYYBJPSA-N. The full InChI is InChI=1S/C15H13F2N3O.C13H15FN2O2.C2H2O/c16-13(17)14-18-11-9-5-1-2-6-10(9)21-12(11)15(19-14)20-7-3-4-8-20;1-8-7-18-6-5-11(8)16-12-9(14)3-2-4-10(12)15-13(16)17;1-2-3/h1-2,5-6,13H,3-4,7-8H2;2-4,8,11H,5-7H2,1H3,(H,15,17);1,3H/t;8-,11?;/m.0./s1.
What are the key properties of 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?
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 has a molecular weight of 581.60 g/mol, XLogP of 5.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178002447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).