(2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C30H31ClF2N4O7S — CID 166125056

IUPAC(2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCO[C@]1(c2cc(Cl)cnc2O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)CC(C)(C)S(=O)(=O)C[C@@H]1C
InChIInChI=1S/C30H31ClF2N4O7S/c1-15-13-45(40,41)29(2,3)14-30(15,42-4)19-9-16(31)11-34-27(19)43-17-10-20(28(38)39)37(12-17)26-23-22(35-25(36-26)24(32)33)18-7-5-6-8-21(18)44-23/h5-9,11,15,17,20,24H,10,12-14H2,1-4H3,(H,38,39)/t15-,17-,20-,30+/m0/s1
InChIKeyYPJTYERJMBZBQG-DLWWQHEQSA-N
MW665.12 g/mol
LogP5.55
Rot. Bonds7

About (2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 166125056) has the molecular formula C30H31ClF2N4O7S and a molecular weight of 665.12 g/mol. Its IUPAC name is (2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID166125056
Molecular FormulaC30H31ClF2N4O7S
Molecular Weight665.12 g/mol
Exact Mass664.16
IUPAC Name(2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCO[C@]1(c2cc(Cl)cnc2O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)CC(C)(C)S(=O)(=O)C[C@@H]1C
InChIInChI=1S/C30H31ClF2N4O7S/c1-15-13-45(40,41)29(2,3)14-30(15,42-4)19-9-16(31)11-34-27(19)43-17-10-20(28(38)39)37(12-17)26-23-22(35-25(36-26)24(32)33)18-7-5-6-8-21(18)44-23/h5-9,11,15,17,20,24H,10,12-14H2,1-4H3,(H,38,39)/t15-,17-,20-,30+/m0/s1
InChIKeyYPJTYERJMBZBQG-DLWWQHEQSA-N
XLogP5.55
TPSA144.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.12
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[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-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166125056) is (2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is CO[C@]1(c2cc(Cl)cnc2O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)CC(C)(C)S(=O)(=O)C[C@@H]1C.
What is the InChIKey of (2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is YPJTYERJMBZBQG-DLWWQHEQSA-N. The full InChI is InChI=1S/C30H31ClF2N4O7S/c1-15-13-45(40,41)29(2,3)14-30(15,42-4)19-9-16(31)11-34-27(19)43-17-10-20(28(38)39)37(12-17)26-23-22(35-25(36-26)24(32)33)18-7-5-6-8-21(18)44-23/h5-9,11,15,17,20,24H,10,12-14H2,1-4H3,(H,38,39)/t15-,17-,20-,30+/m0/s1.
What are the key properties of (2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 665.12 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-methoxy-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166125056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).