1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone

C27H22FN5O2 — CID 175680444

IUPAC1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](n2cc(-c3ncnc4oc(-c5ccccc5)cc34)c(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C27H22FN5O2/c1-17(34)32-12-11-21(14-32)33-15-23(25(31-33)19-7-9-20(28)10-8-19)26-22-13-24(18-5-3-2-4-6-18)35-27(22)30-16-29-26/h2-10,13,15-16,21H,11-12,14H2,1H3/t21-/m0/s1
InChIKeyRURFQRDNJXEDNJ-NRFANRHFSA-N
MW467.50 g/mol
LogP5.35
Rot. Bonds4

About 1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone (PubChem CID 175680444) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
PubChem CID175680444
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC Name1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](n2cc(-c3ncnc4oc(-c5ccccc5)cc34)c(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C27H22FN5O2/c1-17(34)32-12-11-21(14-32)33-15-23(25(31-33)19-7-9-20(28)10-8-19)26-22-13-24(18-5-3-2-4-6-18)35-27(22)30-16-29-26/h2-10,13,15-16,21H,11-12,14H2,1H3/t21-/m0/s1
InChIKeyRURFQRDNJXEDNJ-NRFANRHFSA-N
XLogP5.35
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone (CID 175680444) is 1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](n2cc(-c3ncnc4oc(-c5ccccc5)cc34)c(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of 1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is RURFQRDNJXEDNJ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-17(34)32-12-11-21(14-32)33-15-23(25(31-33)19-7-9-20(28)10-8-19)26-22-13-24(18-5-3-2-4-6-18)35-27(22)30-16-29-26/h2-10,13,15-16,21H,11-12,14H2,1H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 467.50 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 175680444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).