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

C27H22ClF3N6O4 — CID 166124886

IUPAC(2S,4S)-4-[[5-chloro-3-(1-cyano-4-fluoropiperidin-4-yl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESN#CN1CCC(F)(c2cc(Cl)cnc2O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)CC1
InChIInChI=1S/C27H22ClF3N6O4/c28-14-9-17(27(31)5-7-36(13-32)8-6-27)25(33-11-14)40-15-10-18(26(38)39)37(12-15)24-21-20(34-23(35-24)22(29)30)16-3-1-2-4-19(16)41-21/h1-4,9,11,15,18,22H,5-8,10,12H2,(H,38,39)/t15-,18-/m0/s1
InChIKeyKEPCVRWMKHDWKG-YJBOKZPZSA-N
MW586.96 g/mol
LogP5.21
Rot. Bonds6

About (2S,4S)-4-[[5-chloro-3-(1-cyano-4-fluoropiperidin-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-(1-cyano-4-fluoropiperidin-4-yl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 166124886) has the molecular formula C27H22ClF3N6O4 and a molecular weight of 586.96 g/mol. Its IUPAC name is (2S,4S)-4-[[5-chloro-3-(1-cyano-4-fluoropiperidin-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-(1-cyano-4-fluoropiperidin-4-yl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID166124886
Molecular FormulaC27H22ClF3N6O4
Molecular Weight586.96 g/mol
Exact Mass586.13
IUPAC Name(2S,4S)-4-[[5-chloro-3-(1-cyano-4-fluoropiperidin-4-yl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESN#CN1CCC(F)(c2cc(Cl)cnc2O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)CC1
InChIInChI=1S/C27H22ClF3N6O4/c28-14-9-17(27(31)5-7-36(13-32)8-6-27)25(33-11-14)40-15-10-18(26(38)39)37(12-15)24-21-20(34-23(35-24)22(29)30)16-3-1-2-4-19(16)41-21/h1-4,9,11,15,18,22H,5-8,10,12H2,(H,38,39)/t15-,18-/m0/s1
InChIKeyKEPCVRWMKHDWKG-YJBOKZPZSA-N
XLogP5.21
TPSA128.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.96
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[5-chloro-3-(1-cyano-4-fluoropiperidin-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-(1-cyano-4-fluoropiperidin-4-yl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166124886) is (2S,4S)-4-[[5-chloro-3-(1-cyano-4-fluoropiperidin-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-(1-cyano-4-fluoropiperidin-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-(1-cyano-4-fluoropiperidin-4-yl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is N#CN1CCC(F)(c2cc(Cl)cnc2O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)CC1.
What is the InChIKey of (2S,4S)-4-[[5-chloro-3-(1-cyano-4-fluoropiperidin-4-yl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is KEPCVRWMKHDWKG-YJBOKZPZSA-N. The full InChI is InChI=1S/C27H22ClF3N6O4/c28-14-9-17(27(31)5-7-36(13-32)8-6-27)25(33-11-14)40-15-10-18(26(38)39)37(12-15)24-21-20(34-23(35-24)22(29)30)16-3-1-2-4-19(16)41-21/h1-4,9,11,15,18,22H,5-8,10,12H2,(H,38,39)/t15-,18-/m0/s1.
What are the key properties of (2S,4S)-4-[[5-chloro-3-(1-cyano-4-fluoropiperidin-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-(1-cyano-4-fluoropiperidin-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 586.96 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[5-chloro-3-(1-cyano-4-fluoropiperidin-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 166124886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).