(2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C31H34ClF2N7O6 — CID 178091936

IUPAC(2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cccc(-c2cc(N3C[C@@H](Oc4ncc(Cl)cc4N4CCOC5(COC5)[C@@H]4C)C[C@H]3C(=O)O)nc(N3CC(F)(F)C3)n2)n1
InChIInChI=1S/C31H34ClF2N7O6/c1-3-45-26-6-4-5-21(36-26)22-11-25(38-29(37-22)39-14-31(33,34)15-39)41-13-20(10-24(41)28(42)43)47-27-23(9-19(32)12-35-27)40-7-8-46-30(18(40)2)16-44-17-30/h4-6,9,11-12,18,20,24H,3,7-8,10,13-17H2,1-2H3,(H,42,43)/t18-,20-,24-/m0/s1
InChIKeyVRXNHKADSLQZPD-WXVUKLJWSA-N
MW674.11 g/mol
LogP3.55
Rot. Bonds9

About (2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 178091936) has the molecular formula C31H34ClF2N7O6 and a molecular weight of 674.11 g/mol. Its IUPAC name is (2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID178091936
Molecular FormulaC31H34ClF2N7O6
Molecular Weight674.11 g/mol
Exact Mass673.22
IUPAC Name(2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cccc(-c2cc(N3C[C@@H](Oc4ncc(Cl)cc4N4CCOC5(COC5)[C@@H]4C)C[C@H]3C(=O)O)nc(N3CC(F)(F)C3)n2)n1
InChIInChI=1S/C31H34ClF2N7O6/c1-3-45-26-6-4-5-21(36-26)22-11-25(38-29(37-22)39-14-31(33,34)15-39)41-13-20(10-24(41)28(42)43)47-27-23(9-19(32)12-35-27)40-7-8-46-30(18(40)2)16-44-17-30/h4-6,9,11-12,18,20,24H,3,7-8,10,13-17H2,1-2H3,(H,42,43)/t18-,20-,24-/m0/s1
InChIKeyVRXNHKADSLQZPD-WXVUKLJWSA-N
XLogP3.55
TPSA135.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.11
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)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-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 178091936) is (2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is CCOc1cccc(-c2cc(N3C[C@@H](Oc4ncc(Cl)cc4N4CCOC5(COC5)[C@@H]4C)C[C@H]3C(=O)O)nc(N3CC(F)(F)C3)n2)n1.
What is the InChIKey of (2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is VRXNHKADSLQZPD-WXVUKLJWSA-N. The full InChI is InChI=1S/C31H34ClF2N7O6/c1-3-45-26-6-4-5-21(36-26)22-11-25(38-29(37-22)39-14-31(33,34)15-39)41-13-20(10-24(41)28(42)43)47-27-23(9-19(32)12-35-27)40-7-8-46-30(18(40)2)16-44-17-30/h4-6,9,11-12,18,20,24H,3,7-8,10,13-17H2,1-2H3,(H,42,43)/t18-,20-,24-/m0/s1.
What are the key properties of (2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 674.11 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 178091936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).