(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide

C25H34FN5O — CID 92581391

About (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide

(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide (PubChem CID 92581391) has the molecular formula C25H34FN5O and a molecular weight of 439.58 g/mol. Its IUPAC name is (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
• PubChem CID: 92581391
• Molecular Formula: C25H34FN5O
• Molecular Weight: 439.58 g/mol
• Exact Mass: 439.27
• IUPAC Name: (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
• SMILES: CC(C)c1ncc(CN2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)cn1
• InChI: InChI=1S/C25H34FN5O/c1-17(2)24-27-13-18(14-28-24)15-31-10-8-19(9-11-31)23-12-20(16-30(23)3)25(32)29-22-6-4-21(26)5-7-22/h4-7,13-14,17,19-20,23H,8-12,15-16H2,1-3H3,(H,29,32)/t20-,23-/m0/s1
• InChIKey: WWMAELAHMBLDAN-REWPJTCUSA-N
• XLogP: 3.91
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.58
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide (CID 92581391) is (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide is CC(C)c1ncc(CN2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)cn1.

What is the InChIKey of (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide?

The InChIKey is WWMAELAHMBLDAN-REWPJTCUSA-N. The full InChI is InChI=1S/C25H34FN5O/c1-17(2)24-27-13-18(14-28-24)15-31-10-8-19(9-11-31)23-12-20(16-30(23)3)25(32)29-22-6-4-21(26)5-7-22/h4-7,13-14,17,19-20,23H,8-12,15-16H2,1-3H3,(H,29,32)/t20-,23-/m0/s1.

What are the key properties of (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide?

(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92581391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).