[2-(cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol

C33H34FN5O — CID 123410646

About [2-(cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol

[2-(cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol (PubChem CID 123410646) has the molecular formula C33H34FN5O and a molecular weight of 535.67 g/mol. Its IUPAC name is [2-(cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol.

Molecular Properties

• Compound Name: [2-(cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol
• PubChem CID: 123410646
• Molecular Formula: C33H34FN5O
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.27
• IUPAC Name: [2-(cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol
• SMILES: OC(c1ccccc1CC1=CC=CCC=C1)N1CCCC(c2cc(C3C=CC(F)=CC3)nn2-c2ncccn2)C1
• InChI: InChI=1S/C33H34FN5O/c34-28-16-14-25(15-17-28)30-22-31(39(37-30)33-35-18-8-19-36-33)27-12-7-20-38(23-27)32(40)29-13-6-5-11-26(29)21-24-9-3-1-2-4-10-24/h1,3-6,8-11,13-14,16-19,22,25,27,32,40H,2,7,12,15,20-21,23H2
• InChIKey: JOXBUJLNHQWGDD-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 67.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol?

The IUPAC name of [2-(cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol (CID 123410646) is [2-(cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol.

What is the SMILES notation for [2-(cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol?

The canonical SMILES for [2-(cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol is OC(c1ccccc1CC1=CC=CCC=C1)N1CCCC(c2cc(C3C=CC(F)=CC3)nn2-c2ncccn2)C1.

What is the InChIKey of [2-(cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol?

The InChIKey is JOXBUJLNHQWGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O/c34-28-16-14-25(15-17-28)30-22-31(39(37-30)33-35-18-8-19-36-33)27-12-7-20-38(23-27)32(40)29-13-6-5-11-26(29)21-24-9-3-1-2-4-10-24/h1,3-6,8-11,13-14,16-19,22,25,27,32,40H,2,7,12,15,20-21,23H2.

What are the key properties of [2-(cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol?

[2-(cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol has a molecular weight of 535.67 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol is sourced from PubChem (CID 123410646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).