(2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C34H32F3N7O6 — CID 166124833

IUPAC(2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCNc1cncc(-c2cnc(O[C@H]3C[C@@H](C(=O)O)N(c4nc(C(F)(F)F)nc5c4oc4ccccc45)C3)c(N3CCOC4(COC4)[C@@H]3C)c2)c1
InChIInChI=1S/C34H32F3N7O6/c1-18-33(16-47-17-33)48-8-7-43(18)24-10-20(19-9-21(38-2)14-39-12-19)13-40-30(24)49-22-11-25(31(45)46)44(15-22)29-28-27(41-32(42-29)34(35,36)37)23-5-3-4-6-26(23)50-28/h3-6,9-10,12-14,18,22,25,38H,7-8,11,15-17H2,1-2H3,(H,45,46)/t18-,22-,25-/m0/s1
InChIKeyGJVZODBWDFUEDI-PZGSVQSZSA-N
MW691.67 g/mol
LogP5.00
Rot. Bonds7

About (2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 166124833) has the molecular formula C34H32F3N7O6 and a molecular weight of 691.67 g/mol. Its IUPAC name is (2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID166124833
Molecular FormulaC34H32F3N7O6
Molecular Weight691.67 g/mol
Exact Mass691.24
IUPAC Name(2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCNc1cncc(-c2cnc(O[C@H]3C[C@@H](C(=O)O)N(c4nc(C(F)(F)F)nc5c4oc4ccccc45)C3)c(N3CCOC4(COC4)[C@@H]3C)c2)c1
InChIInChI=1S/C34H32F3N7O6/c1-18-33(16-47-17-33)48-8-7-43(18)24-10-20(19-9-21(38-2)14-39-12-19)13-40-30(24)49-22-11-25(31(45)46)44(15-22)29-28-27(41-32(42-29)34(35,36)37)23-5-3-4-6-26(23)50-28/h3-6,9-10,12-14,18,22,25,38H,7-8,11,15-17H2,1-2H3,(H,45,46)/t18-,22-,25-/m0/s1
InChIKeyGJVZODBWDFUEDI-PZGSVQSZSA-N
XLogP5.00
TPSA148.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.67
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166124833) is (2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is CNc1cncc(-c2cnc(O[C@H]3C[C@@H](C(=O)O)N(c4nc(C(F)(F)F)nc5c4oc4ccccc45)C3)c(N3CCOC4(COC4)[C@@H]3C)c2)c1.
What is the InChIKey of (2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is GJVZODBWDFUEDI-PZGSVQSZSA-N. The full InChI is InChI=1S/C34H32F3N7O6/c1-18-33(16-47-17-33)48-8-7-43(18)24-10-20(19-9-21(38-2)14-39-12-19)13-40-30(24)49-22-11-25(31(45)46)44(15-22)29-28-27(41-32(42-29)34(35,36)37)23-5-3-4-6-26(23)50-28/h3-6,9-10,12-14,18,22,25,38H,7-8,11,15-17H2,1-2H3,(H,45,46)/t18-,22-,25-/m0/s1.
What are the key properties of (2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 691.67 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[5-[5-(methylamino)-3-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166124833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).