4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine

C26H20F2N4O2 — CID 170172476

IUPAC4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine
SMILESFc1ccc(-c2nn([C@H]3CCOC[C@@H]3F)cc2-c2ncnc3oc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C26H20F2N4O2/c27-18-8-6-17(7-9-18)24-20(13-32(31-24)22-10-11-33-14-21(22)28)25-19-12-23(16-4-2-1-3-5-16)34-26(19)30-15-29-25/h1-9,12-13,15,21-22H,10-11,14H2/t21-,22-/m0/s1
InChIKeyRZGKMZJAFIBFRU-VXKWHMMOSA-N
MW458.47 g/mol
LogP5.86
Rot. Bonds4

About 4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine

4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine (PubChem CID 170172476) has the molecular formula C26H20F2N4O2 and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine
PubChem CID170172476
Molecular FormulaC26H20F2N4O2
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine
SMILESFc1ccc(-c2nn([C@H]3CCOC[C@@H]3F)cc2-c2ncnc3oc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C26H20F2N4O2/c27-18-8-6-17(7-9-18)24-20(13-32(31-24)22-10-11-33-14-21(22)28)25-19-12-23(16-4-2-1-3-5-16)34-26(19)30-15-29-25/h1-9,12-13,15,21-22H,10-11,14H2/t21-,22-/m0/s1
InChIKeyRZGKMZJAFIBFRU-VXKWHMMOSA-N
XLogP5.86
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine (CID 170172476) is 4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine is Fc1ccc(-c2nn([C@H]3CCOC[C@@H]3F)cc2-c2ncnc3oc(-c4ccccc4)cc23)cc1.
What is the InChIKey of 4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine?
The InChIKey is RZGKMZJAFIBFRU-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H20F2N4O2/c27-18-8-6-17(7-9-18)24-20(13-32(31-24)22-10-11-33-14-21(22)28)25-19-12-23(16-4-2-1-3-5-16)34-26(19)30-15-29-25/h1-9,12-13,15,21-22H,10-11,14H2/t21-,22-/m0/s1.
What are the key properties of 4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine?
4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine has a molecular weight of 458.47 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine is sourced from PubChem (CID 170172476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).