(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide

C24H33F2N5O2 — CID 68529385

About (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide

(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide (PubChem CID 68529385) has the molecular formula C24H33F2N5O2 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide
• PubChem CID: 68529385
• Molecular Formula: C24H33F2N5O2
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.26
• IUPAC Name: (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide
• SMILES: CC(C)N(C(C)C)[C@@H](C)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1
• InChI: InChI=1S/C24H33F2N5O2/c1-14(2)31(15(3)4)16(5)23(32)30-21(11-17-6-8-19(25)20(26)10-17)24(33)29-13-18-7-9-22(27)28-12-18/h6-10,12,14-16,21H,11,13H2,1-5H3,(H2,27,28)(H,29,33)(H,30,32)/t16-,21-/m0/s1
• InChIKey: JTTYBJYMVUNWHU-KKSFZXQISA-N
• XLogP: 2.79
• TPSA: 100.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide?

The IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide (CID 68529385) is (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide is CC(C)N(C(C)C)[C@@H](C)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1.

What is the InChIKey of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide?

The InChIKey is JTTYBJYMVUNWHU-KKSFZXQISA-N. The full InChI is InChI=1S/C24H33F2N5O2/c1-14(2)31(15(3)4)16(5)23(32)30-21(11-17-6-8-19(25)20(26)10-17)24(33)29-13-18-7-9-22(27)28-12-18/h6-10,12,14-16,21H,11,13H2,1-5H3,(H2,27,28)(H,29,33)(H,30,32)/t16-,21-/m0/s1.

What are the key properties of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide?

(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide has a molecular weight of 461.56 g/mol, XLogP of 2.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 68529385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).