2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine

C27H28FN5O — CID 54597176

IUPAC2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine
SMILESCO[C@@H](CN1CCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1)c1ccccc1
InChIInChI=1S/C27H28FN5O/c1-34-26(22-6-3-2-4-7-22)19-32-16-12-21(13-17-32)25-18-24(20-8-10-23(28)11-9-20)31-33(25)27-29-14-5-15-30-27/h2-11,14-15,18,21,26H,12-13,16-17,19H2,1H3/t26-/m0/s1
InChIKeyMCQHJLGPTHPHIF-SANMLTNESA-N
MW457.55 g/mol
LogP5.04
Rot. Bonds7

About 2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine

2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine (PubChem CID 54597176) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine
PubChem CID54597176
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine
SMILESCO[C@@H](CN1CCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1)c1ccccc1
InChIInChI=1S/C27H28FN5O/c1-34-26(22-6-3-2-4-7-22)19-32-16-12-21(13-17-32)25-18-24(20-8-10-23(28)11-9-20)31-33(25)27-29-14-5-15-30-27/h2-11,14-15,18,21,26H,12-13,16-17,19H2,1H3/t26-/m0/s1
InChIKeyMCQHJLGPTHPHIF-SANMLTNESA-N
XLogP5.04
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine (CID 54597176) is 2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine is CO[C@@H](CN1CCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1)c1ccccc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine?
The InChIKey is MCQHJLGPTHPHIF-SANMLTNESA-N. The full InChI is InChI=1S/C27H28FN5O/c1-34-26(22-6-3-2-4-7-22)19-32-16-12-21(13-17-32)25-18-24(20-8-10-23(28)11-9-20)31-33(25)27-29-14-5-15-30-27/h2-11,14-15,18,21,26H,12-13,16-17,19H2,1H3/t26-/m0/s1.
What are the key properties of 2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine?
2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine has a molecular weight of 457.55 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine is sourced from PubChem (CID 54597176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).