(2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide

C33H41FN6O3 — CID 171626256

About (2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide

(2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide (PubChem CID 171626256) has the molecular formula C33H41FN6O3 and a molecular weight of 588.73 g/mol. Its IUPAC name is (2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
• PubChem CID: 171626256
• Molecular Formula: C33H41FN6O3
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.32
• IUPAC Name: (2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
• SMILES: COCC[C@H](c1nc(C2CC2)ccc1F)N1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(-c3ncccn3)cc2)C1
• InChI: InChI=1S/C33H41FN6O3/c1-21(2)33(42)40-22(3)19-39(28(14-17-43-4)30-26(34)12-13-27(38-30)24-10-11-24)20-29(40)32(41)37-18-23-6-8-25(9-7-23)31-35-15-5-16-36-31/h5-9,12-13,15-16,21-22,24,28-29H,10-11,14,17-20H2,1-4H3,(H,37,41)/t22-,28-,29-/m1/s1
• InChIKey: GIKAGYZUVCHNAQ-RNOQYBQRSA-N
• XLogP: 4.51
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide?

The IUPAC name of (2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide (CID 171626256) is (2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide.

What is the SMILES notation for (2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide?

The canonical SMILES for (2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide is COCC[C@H](c1nc(C2CC2)ccc1F)N1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(-c3ncccn3)cc2)C1.

What is the InChIKey of (2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide?

The InChIKey is GIKAGYZUVCHNAQ-RNOQYBQRSA-N. The full InChI is InChI=1S/C33H41FN6O3/c1-21(2)33(42)40-22(3)19-39(28(14-17-43-4)30-26(34)12-13-27(38-30)24-10-11-24)20-29(40)32(41)37-18-23-6-8-25(9-7-23)31-35-15-5-16-36-31/h5-9,12-13,15-16,21-22,24,28-29H,10-11,14,17-20H2,1-4H3,(H,37,41)/t22-,28-,29-/m1/s1.

What are the key properties of (2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide?

(2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide has a molecular weight of 588.73 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 171626256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).