1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone

C30H27F3N4O4 — CID 175627889

IUPAC1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone
SMILESC#Cc1cnc(O[C@H]2C[C@@H](C(C)=O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)c([C@@]2(F)CCOC[C@@H]2C)c1
InChIInChI=1S/C30H27F3N4O4/c1-4-18-11-21(30(33)9-10-39-15-16(30)2)29(34-13-18)40-19-12-22(17(3)38)37(14-19)28-25-24(35-27(36-28)26(31)32)20-7-5-6-8-23(20)41-25/h1,5-8,11,13,16,19,22,26H,9-10,12,14-15H2,2-3H3/t16-,19-,22-,30+/m0/s1
InChIKeyWLFZETYUHRKNAK-CPJLREPCSA-N
MW564.56 g/mol
LogP5.53
Rot. Bonds6

About 1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone

1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone (PubChem CID 175627889) has the molecular formula C30H27F3N4O4 and a molecular weight of 564.56 g/mol. Its IUPAC name is 1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone
PubChem CID175627889
Molecular FormulaC30H27F3N4O4
Molecular Weight564.56 g/mol
Exact Mass564.20
IUPAC Name1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone
SMILESC#Cc1cnc(O[C@H]2C[C@@H](C(C)=O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)c([C@@]2(F)CCOC[C@@H]2C)c1
InChIInChI=1S/C30H27F3N4O4/c1-4-18-11-21(30(33)9-10-39-15-16(30)2)29(34-13-18)40-19-12-22(17(3)38)37(14-19)28-25-24(35-27(36-28)26(31)32)20-7-5-6-8-23(20)41-25/h1,5-8,11,13,16,19,22,26H,9-10,12,14-15H2,2-3H3/t16-,19-,22-,30+/m0/s1
InChIKeyWLFZETYUHRKNAK-CPJLREPCSA-N
XLogP5.53
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone (CID 175627889) is 1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone is C#Cc1cnc(O[C@H]2C[C@@H](C(C)=O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)c([C@@]2(F)CCOC[C@@H]2C)c1.
What is the InChIKey of 1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone?
The InChIKey is WLFZETYUHRKNAK-CPJLREPCSA-N. The full InChI is InChI=1S/C30H27F3N4O4/c1-4-18-11-21(30(33)9-10-39-15-16(30)2)29(34-13-18)40-19-12-22(17(3)38)37(14-19)28-25-24(35-27(36-28)26(31)32)20-7-5-6-8-23(20)41-25/h1,5-8,11,13,16,19,22,26H,9-10,12,14-15H2,2-3H3/t16-,19-,22-,30+/m0/s1.
What are the key properties of 1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone?
1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone has a molecular weight of 564.56 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 175627889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).