(2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide

C27H28FN5O — CID 157442940

About (2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide

(2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide (PubChem CID 157442940) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
• PubChem CID: 157442940
• Molecular Formula: C27H28FN5O
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.23
• IUPAC Name: (2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
• SMILES: Cc1ccc([C@H](C)CN[C@H](C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c2ccccc2)c(F)c1
• InChI: InChI=1S/C27H28FN5O/c1-18-9-11-23(24(28)13-18)19(2)14-30-26(20-7-5-4-6-8-20)27(34)32-25-12-10-21(15-29-25)22-16-31-33(3)17-22/h4-13,15-17,19,26,30H,14H2,1-3H3,(H,29,32,34)/t19-,26+/m1/s1
• InChIKey: BCXDRHPZPNRTEE-BCHFMIIMSA-N
• XLogP: 5.00
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?

The IUPAC name of (2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide (CID 157442940) is (2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?

The canonical SMILES for (2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide is Cc1ccc([C@H](C)CN[C@H](C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c2ccccc2)c(F)c1.

What is the InChIKey of (2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?

The InChIKey is BCXDRHPZPNRTEE-BCHFMIIMSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-18-9-11-23(24(28)13-18)19(2)14-30-26(20-7-5-4-6-8-20)27(34)32-25-12-10-21(15-29-25)22-16-31-33(3)17-22/h4-13,15-17,19,26,30H,14H2,1-3H3,(H,29,32,34)/t19-,26+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?

(2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide has a molecular weight of 457.55 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 157442940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).