3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid

C36H43ClFN5O7 — CID 171724389

IUPAC3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid
SMILESC[C@H]1CNCC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(c2nc(CCCOCCC(=O)O)nc3c2oc2ccccc23)C1
InChIInChI=1S/C36H43ClFN5O7/c1-21-18-39-13-12-36(21,38)25-16-22(37)19-40-33(25)48-23-17-26(34(46)50-35(2,3)4)43(20-23)32-31-30(24-8-5-6-9-27(24)49-31)41-28(42-32)10-7-14-47-15-11-29(44)45/h5-6,8-9,16,19,21,23,26,39H,7,10-15,17-18,20H2,1-4H3,(H,44,45)/t21-,23-,26-,36+/m0/s1
InChIKeyYHAAKXNADXATPH-NHZCJEBHSA-N
MW712.22 g/mol
LogP6.01
Rot. Bonds12

About 3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid

3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid (PubChem CID 171724389) has the molecular formula C36H43ClFN5O7 and a molecular weight of 712.22 g/mol. Its IUPAC name is 3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid
PubChem CID171724389
Molecular FormulaC36H43ClFN5O7
Molecular Weight712.22 g/mol
Exact Mass711.28
IUPAC Name3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid
SMILESC[C@H]1CNCC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(c2nc(CCCOCCC(=O)O)nc3c2oc2ccccc23)C1
InChIInChI=1S/C36H43ClFN5O7/c1-21-18-39-13-12-36(21,38)25-16-22(37)19-40-33(25)48-23-17-26(34(46)50-35(2,3)4)43(20-23)32-31-30(24-8-5-6-9-27(24)49-31)41-28(42-32)10-7-14-47-15-11-29(44)45/h5-6,8-9,16,19,21,23,26,39H,7,10-15,17-18,20H2,1-4H3,(H,44,45)/t21-,23-,26-,36+/m0/s1
InChIKeyYHAAKXNADXATPH-NHZCJEBHSA-N
XLogP6.01
TPSA149.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.22
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid with MolForge

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Related Compounds

(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 164117739
(2S)-2-[5-[4-[(benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3,5-difluoro-phenyl]-4-(4,4-dimethyl-1-piperidyl)-2-methyl-3-pyridyl]-2-tert-butoxy-acetic acid
CID 135206170
(2S)-2-[5-[4-[(benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluoro-phenyl]-2-chloro-4-(4,4-dimethyl-1-piperidyl)-3-pyridyl]-2-tert-butoxy-acetic acid
CID 135206265
(2S)-2-[5-[4-[(benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluoro-phenyl]-4-(4,4-dimethyl-1-piperidyl)-2-methyl-3-pyridyl]-2-tert-butoxy-acetic acid
CID 135207331
US20240189315, Ex. 4.04 of PCT/EP2022/062480)
CID 166124674
US20240189315, Ex. 3.14 of PCT/EP2022/062480)
CID 166124713
US12043625, Example 1.11
CID 166124882
US12043625, Example 1.20
CID 166124883
US12043625, Example 2.05
CID 166124886
US12043625, Example 6.04
CID 166124899
US12043625, Example 1.17
CID 166124901
US12043625, Example 2.13
CID 166124908

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid?
The IUPAC name of 3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid (CID 171724389) is 3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid?
The canonical SMILES for 3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid is C[C@H]1CNCC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(c2nc(CCCOCCC(=O)O)nc3c2oc2ccccc23)C1.
What is the InChIKey of 3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid?
The InChIKey is YHAAKXNADXATPH-NHZCJEBHSA-N. The full InChI is InChI=1S/C36H43ClFN5O7/c1-21-18-39-13-12-36(21,38)25-16-22(37)19-40-33(25)48-23-17-26(34(46)50-35(2,3)4)43(20-23)32-31-30(24-8-5-6-9-27(24)49-31)41-28(42-32)10-7-14-47-15-11-29(44)45/h5-6,8-9,16,19,21,23,26,39H,7,10-15,17-18,20H2,1-4H3,(H,44,45)/t21-,23-,26-,36+/m0/s1.
What are the key properties of 3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid?
3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid has a molecular weight of 712.22 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]propoxy]propanoic acid is sourced from PubChem (CID 171724389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).