3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid

C46H50F6N12O6 — CID 157229017

About 3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid

3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 157229017) has the molecular formula C46H50F6N12O6 and a molecular weight of 980.97 g/mol. Its IUPAC name is 3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
• PubChem CID: 157229017
• Molecular Formula: C46H50F6N12O6
• Molecular Weight: 980.97 g/mol
• Exact Mass: 980.39
• IUPAC Name: 3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
• SMILES: CC(C)C[C@@H](Nc1ccc(C(=O)NCCC(=O)O)cn1)c1ccc(-n2cc(C(F)(F)F)cn2)nc1.CC(C)C[C@H](Nc1ccc(C(=O)NCCC(=O)O)cn1)c1ccc(-n2cc(C(F)(F)F)cn2)nc1
• InChI: InChI=1S/2C23H25F3N6O3/c2*1-14(2)9-18(31-19-5-3-16(11-28-19)22(35)27-8-7-21(33)34)15-4-6-20(29-10-15)32-13-17(12-30-32)23(24,25)26/h2*3-6,10-14,18H,7-9H2,1-2H3,(H,27,35)(H,28,31)(H,33,34)/t2*18-/m10/s1
• InChIKey: ATWSMDAKJPZRGD-JJMXQKMNSA-N
• XLogP: 8.17
• TPSA: 244.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	980.97
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid (CID 157229017) is 3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid is CC(C)C[C@@H](Nc1ccc(C(=O)NCCC(=O)O)cn1)c1ccc(-n2cc(C(F)(F)F)cn2)nc1.CC(C)C[C@H](Nc1ccc(C(=O)NCCC(=O)O)cn1)c1ccc(-n2cc(C(F)(F)F)cn2)nc1.

What is the InChIKey of 3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?

The InChIKey is ATWSMDAKJPZRGD-JJMXQKMNSA-N. The full InChI is InChI=1S/2C23H25F3N6O3/c2*1-14(2)9-18(31-19-5-3-16(11-28-19)22(35)27-8-7-21(33)34)15-4-6-20(29-10-15)32-13-17(12-30-32)23(24,25)26/h2*3-6,10-14,18H,7-9H2,1-2H3,(H,27,35)(H,28,31)(H,33,34)/t2*18-/m10/s1.

What are the key properties of 3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?

3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 980.97 g/mol, XLogP of 8.17, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 157229017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).