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

C30H24F3N5O4 — CID 170788231

IUPAC(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(N2C[C@@H](CC(=O)Nc3cnc(-c4ccccc4)c(C(F)(F)F)c3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C30H24F3N5O4/c1-16-35-26-20-9-5-6-10-23(20)42-27(26)28(36-16)38-15-17(11-22(38)29(40)41)12-24(39)37-19-13-21(30(31,32)33)25(34-14-19)18-7-3-2-4-8-18/h2-10,13-14,17,22H,11-12,15H2,1H3,(H,37,39)(H,40,41)/t17-,22+/m1/s1
InChIKeyHOPINGBSMSPQIV-VGSWGCGISA-N
MW575.55 g/mol
LogP6.07
Rot. Bonds6

About (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 170788231) has the molecular formula C30H24F3N5O4 and a molecular weight of 575.55 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-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID170788231
Molecular FormulaC30H24F3N5O4
Molecular Weight575.55 g/mol
Exact Mass575.18
IUPAC Name(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(N2C[C@@H](CC(=O)Nc3cnc(-c4ccccc4)c(C(F)(F)F)c3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C30H24F3N5O4/c1-16-35-26-20-9-5-6-10-23(20)42-27(26)28(36-16)38-15-17(11-22(38)29(40)41)12-24(39)37-19-13-21(30(31,32)33)25(34-14-19)18-7-3-2-4-8-18/h2-10,13-14,17,22H,11-12,15H2,1H3,(H,37,39)(H,40,41)/t17-,22+/m1/s1
InChIKeyHOPINGBSMSPQIV-VGSWGCGISA-N
XLogP6.07
TPSA121.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid (CID 170788231) is (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[[6-phenyl-5-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid is Cc1nc(N2C[C@@H](CC(=O)Nc3cnc(-c4ccccc4)c(C(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-(trifluoromethyl)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HOPINGBSMSPQIV-VGSWGCGISA-N. The full InChI is InChI=1S/C30H24F3N5O4/c1-16-35-26-20-9-5-6-10-23(20)42-27(26)28(36-16)38-15-17(11-22(38)29(40)41)12-24(39)37-19-13-21(30(31,32)33)25(34-14-19)18-7-3-2-4-8-18/h2-10,13-14,17,22H,11-12,15H2,1H3,(H,37,39)(H,40,41)/t17-,22+/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-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 575.55 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(trifluoromethyl)-3-pyridinyl]amino]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170788231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).