2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide

C29H35FN6O2 — CID 142753193

About 2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide

2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide (PubChem CID 142753193) has the molecular formula C29H35FN6O2 and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide
• PubChem CID: 142753193
• Molecular Formula: C29H35FN6O2
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.28
• IUPAC Name: 2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide
• SMILES: C#CCNC(=O)c1ccc(OCCCC2CCN(c3ncc(-c4cnn(CC(C)C)c4)cn3)CC2)cc1F
• InChI: InChI=1S/C29H35FN6O2/c1-4-11-31-28(37)26-8-7-25(15-27(26)30)38-14-5-6-22-9-12-35(13-10-22)29-32-16-23(17-33-29)24-18-34-36(20-24)19-21(2)3/h1,7-8,15-18,20-22H,5-6,9-14,19H2,2-3H3,(H,31,37)
• InChIKey: BIIVUZPEQQPQJS-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide?

The IUPAC name of 2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide (CID 142753193) is 2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide.

What is the SMILES notation for 2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide?

The canonical SMILES for 2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(OCCCC2CCN(c3ncc(-c4cnn(CC(C)C)c4)cn3)CC2)cc1F.

What is the InChIKey of 2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide?

The InChIKey is BIIVUZPEQQPQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O2/c1-4-11-31-28(37)26-8-7-25(15-27(26)30)38-14-5-6-22-9-12-35(13-10-22)29-32-16-23(17-33-29)24-18-34-36(20-24)19-21(2)3/h1,7-8,15-18,20-22H,5-6,9-14,19H2,2-3H3,(H,31,37).

What are the key properties of 2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide?

2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide has a molecular weight of 518.64 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 142753193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).