(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid

C30H24F3N5O5 — CID 170788167

IUPAC(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(N2C[C@@H](CC(=O)Nc3cnc(-c4ccccc4)c(OC(F)(F)F)c3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C30H24F3N5O5/c1-16-35-26-20-9-5-6-10-22(20)42-27(26)28(36-16)38-15-17(11-21(38)29(40)41)12-24(39)37-19-13-23(43-30(31,32)33)25(34-14-19)18-7-3-2-4-8-18/h2-10,13-14,17,21H,11-12,15H2,1H3,(H,37,39)(H,40,41)/t17-,21+/m1/s1
InChIKeyDXDPFOXSRRRMEI-UTKZUKDTSA-N
MW591.55 g/mol
LogP5.95
Rot. Bonds7

About (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 170788167) has the molecular formula C30H24F3N5O5 and a molecular weight of 591.55 g/mol. Its IUPAC name is (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID170788167
Molecular FormulaC30H24F3N5O5
Molecular Weight591.55 g/mol
Exact Mass591.17
IUPAC Name(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(N2C[C@@H](CC(=O)Nc3cnc(-c4ccccc4)c(OC(F)(F)F)c3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C30H24F3N5O5/c1-16-35-26-20-9-5-6-10-22(20)42-27(26)28(36-16)38-15-17(11-21(38)29(40)41)12-24(39)37-19-13-23(43-30(31,32)33)25(34-14-19)18-7-3-2-4-8-18/h2-10,13-14,17,21H,11-12,15H2,1H3,(H,37,39)(H,40,41)/t17-,21+/m1/s1
InChIKeyDXDPFOXSRRRMEI-UTKZUKDTSA-N
XLogP5.95
TPSA130.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.55
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid (CID 170788167) is (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid is Cc1nc(N2C[C@@H](CC(=O)Nc3cnc(-c4ccccc4)c(OC(F)(F)F)c3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1.
What is the InChIKey of (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DXDPFOXSRRRMEI-UTKZUKDTSA-N. The full InChI is InChI=1S/C30H24F3N5O5/c1-16-35-26-20-9-5-6-10-22(20)42-27(26)28(36-16)38-15-17(11-21(38)29(40)41)12-24(39)37-19-13-23(43-30(31,32)33)25(34-14-19)18-7-3-2-4-8-18/h2-10,13-14,17,21H,11-12,15H2,1H3,(H,37,39)(H,40,41)/t17-,21+/m1/s1.
What are the key properties of (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 591.55 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethoxy)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170788167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).