2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid

C20H21F2N3O4 — CID 171560193

IUPAC2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid
SMILESO=C(O)COCCCC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1
InChIInChI=1S/C20H21F2N3O4/c21-20(22,8-5-11-28-12-15(26)27)19-23-16-13-6-1-2-7-14(13)29-17(16)18(24-19)25-9-3-4-10-25/h1-2,6-7H,3-5,8-12H2,(H,26,27)
InChIKeyWXDPXQMHOGFHMS-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.95
Rot. Bonds8

About 2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid

2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid (PubChem CID 171560193) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid.

Molecular Properties

Compound Name2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid
PubChem CID171560193
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid
SMILESO=C(O)COCCCC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1
InChIInChI=1S/C20H21F2N3O4/c21-20(22,8-5-11-28-12-15(26)27)19-23-16-13-6-1-2-7-14(13)29-17(16)18(24-19)25-9-3-4-10-25/h1-2,6-7H,3-5,8-12H2,(H,26,27)
InChIKeyWXDPXQMHOGFHMS-UHFFFAOYSA-N
XLogP3.95
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid
CID 171560129
2-[difluoro(prop-2-enoxy)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 171560233
2-chloro-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 166124766
2-(chloromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 166124631
1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride
CID 52994844
cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid
CID 177223712
7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane
CID 171560305
4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxylic acid
CID 20873532
2-(1-fluoroethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 166124715
ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 664715
4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108157
4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108155

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid?
The IUPAC name of 2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid (CID 171560193) is 2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid.
What is the SMILES notation for 2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid?
The canonical SMILES for 2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid is O=C(O)COCCCC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.
What is the InChIKey of 2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid?
The InChIKey is WXDPXQMHOGFHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c21-20(22,8-5-11-28-12-15(26)27)19-23-16-13-6-1-2-7-14(13)29-17(16)18(24-19)25-9-3-4-10-25/h1-2,6-7H,3-5,8-12H2,(H,26,27).
What are the key properties of 2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid?
2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid has a molecular weight of 405.40 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid is sourced from PubChem (CID 171560193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).