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

C31H28F3N5O6 — CID 166124665

IUPAC(2S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCC#Cc1cnc(OC2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)c(N2CCOC3(COC3)[C@@H]2C)c1
InChIInChI=1S/C31H28F3N5O6/c1-3-6-18-11-21(38-9-10-43-30(17(38)2)15-42-16-30)27(35-13-18)44-19-12-22(28(40)41)39(14-19)26-25-24(36-29(37-26)31(32,33)34)20-7-4-5-8-23(20)45-25/h4-5,7-8,11,13,17,19,22H,9-10,12,14-16H2,1-2H3,(H,40,41)/t17-,19?,22-/m0/s1
InChIKeyXZAHESFFDILBDV-RLPNNEDTSA-N
MW623.59 g/mol
LogP4.27
Rot. Bonds5

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

(2S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 166124665) has the molecular formula C31H28F3N5O6 and a molecular weight of 623.59 g/mol. Its IUPAC name is (2S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID166124665
Molecular FormulaC31H28F3N5O6
Molecular Weight623.59 g/mol
Exact Mass623.20
IUPAC Name(2S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCC#Cc1cnc(OC2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)c(N2CCOC3(COC3)[C@@H]2C)c1
InChIInChI=1S/C31H28F3N5O6/c1-3-6-18-11-21(38-9-10-43-30(17(38)2)15-42-16-30)27(35-13-18)44-19-12-22(28(40)41)39(14-19)26-25-24(36-29(37-26)31(32,33)34)20-7-4-5-8-23(20)45-25/h4-5,7-8,11,13,17,19,22H,9-10,12,14-16H2,1-2H3,(H,40,41)/t17-,19?,22-/m0/s1
InChIKeyXZAHESFFDILBDV-RLPNNEDTSA-N
XLogP4.27
TPSA123.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.59
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-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)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166124665) is (2S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-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)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is CC#Cc1cnc(OC2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)c(N2CCOC3(COC3)[C@@H]2C)c1.
What is the InChIKey of (2S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is XZAHESFFDILBDV-RLPNNEDTSA-N. The full InChI is InChI=1S/C31H28F3N5O6/c1-3-6-18-11-21(38-9-10-43-30(17(38)2)15-42-16-30)27(35-13-18)44-19-12-22(28(40)41)39(14-19)26-25-24(36-29(37-26)31(32,33)34)20-7-4-5-8-23(20)45-25/h4-5,7-8,11,13,17,19,22H,9-10,12,14-16H2,1-2H3,(H,40,41)/t17-,19?,22-/m0/s1.
What are the key properties of (2S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 623.59 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166124665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).