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

C27H25ClF2N4O6 — CID 166124937

IUPAC(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-hydroxy-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1COCC[C@]1(O)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)F)nc3c2oc2ccccc23)C1
InChIInChI=1S/C27H25ClF2N4O6/c1-13-12-38-7-6-27(13,37)17-8-14(28)10-31-25(17)39-15-9-18(26(35)36)34(11-15)24-21-20(32-23(33-24)22(29)30)16-4-2-3-5-19(16)40-21/h2-5,8,10,13,15,18,22,37H,6-7,9,11-12H2,1H3,(H,35,36)/t13-,15-,18-,27+/m0/s1
InChIKeyKWXYTVLGJMSJMU-DJTARRSQSA-N
MW574.97 g/mol
LogP4.72
Rot. Bonds6

About (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-hydroxy-3-methyloxan-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-[(3S,4R)-4-hydroxy-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 166124937) has the molecular formula C27H25ClF2N4O6 and a molecular weight of 574.97 g/mol. Its IUPAC name is (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-hydroxy-3-methyloxan-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-[(3S,4R)-4-hydroxy-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID166124937
Molecular FormulaC27H25ClF2N4O6
Molecular Weight574.97 g/mol
Exact Mass574.14
IUPAC Name(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-hydroxy-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1COCC[C@]1(O)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)F)nc3c2oc2ccccc23)C1
InChIInChI=1S/C27H25ClF2N4O6/c1-13-12-38-7-6-27(13,37)17-8-14(28)10-31-25(17)39-15-9-18(26(35)36)34(11-15)24-21-20(32-23(33-24)22(29)30)16-4-2-3-5-19(16)40-21/h2-5,8,10,13,15,18,22,37H,6-7,9,11-12H2,1H3,(H,35,36)/t13-,15-,18-,27+/m0/s1
InChIKeyKWXYTVLGJMSJMU-DJTARRSQSA-N
XLogP4.72
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.97
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-hydroxy-3-methyloxan-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-[(3S,4R)-4-hydroxy-3-methyloxan-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-[(3S,4R)-4-hydroxy-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166124937) is (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-hydroxy-3-methyloxan-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-[(3S,4R)-4-hydroxy-3-methyloxan-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-[(3S,4R)-4-hydroxy-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is C[C@H]1COCC[C@]1(O)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)F)nc3c2oc2ccccc23)C1.
What is the InChIKey of (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-hydroxy-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is KWXYTVLGJMSJMU-DJTARRSQSA-N. The full InChI is InChI=1S/C27H25ClF2N4O6/c1-13-12-38-7-6-27(13,37)17-8-14(28)10-31-25(17)39-15-9-18(26(35)36)34(11-15)24-21-20(32-23(33-24)22(29)30)16-4-2-3-5-19(16)40-21/h2-5,8,10,13,15,18,22,37H,6-7,9,11-12H2,1H3,(H,35,36)/t13-,15-,18-,27+/m0/s1.
What are the key properties of (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-hydroxy-3-methyloxan-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-[(3S,4R)-4-hydroxy-3-methyloxan-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 574.97 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-hydroxy-3-methyloxan-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 166124937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).