(2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

C27H31FN6O2 — CID 165140009

About (2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140009) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165140009
• Molecular Formula: C27H31FN6O2
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.25
• IUPAC Name: (2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1nccc(NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cn2)n1
• InChI: InChI=1S/C27H31FN6O2/c1-17(2)20-9-10-22(30-14-20)26(19-7-5-4-6-8-19)33-27(36)23-13-21(28)16-34(23)25(35)15-31-24-11-12-29-18(3)32-24/h4-12,14,17,21,23,26H,13,15-16H2,1-3H3,(H,33,36)(H,29,31,32)/t21-,23+,26+/m1/s1
• InChIKey: ZHZYRXKSJQRIQO-JJTGBXKASA-N
• XLogP: 3.56
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 165140009) is (2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is Cc1nccc(NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cn2)n1.

What is the InChIKey of (2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is ZHZYRXKSJQRIQO-JJTGBXKASA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-17(2)20-9-10-22(30-14-20)26(19-7-5-4-6-8-19)33-27(36)23-13-21(28)16-34(23)25(35)15-31-24-11-12-29-18(3)32-24/h4-12,14,17,21,23,26H,13,15-16H2,1-3H3,(H,33,36)(H,29,31,32)/t21-,23+,26+/m1/s1.

What are the key properties of (2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).