(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

C26H26F6N6O5S — CID 139414404

About (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414404) has the molecular formula C26H26F6N6O5S and a molecular weight of 648.59 g/mol. Its IUPAC name is (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 139414404
• Molecular Formula: C26H26F6N6O5S
• Molecular Weight: 648.59 g/mol
• Exact Mass: 648.16
• IUPAC Name: (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• SMILES: O=C(NC[C@H](NS(=O)(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O)c1cnn(CCc2ccc3c(n2)NCCC3)c1
• InChI: InChI=1S/C26H26F6N6O5S/c27-25(28,29)18-8-15(9-19(10-18)26(30,31)32)14-44(42,43)37-21(24(40)41)12-34-23(39)17-11-35-38(13-17)7-5-20-4-3-16-2-1-6-33-22(16)36-20/h3-4,8-11,13,21,37H,1-2,5-7,12,14H2,(H,33,36)(H,34,39)(H,40,41)/t21-/m0/s1
• InChIKey: MIWUIENWBZYRDU-NRFANRHFSA-N
• XLogP: 3.22
• TPSA: 155.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.59
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 139414404) is (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O)c1cnn(CCc2ccc3c(n2)NCCC3)c1.

What is the InChIKey of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The InChIKey is MIWUIENWBZYRDU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26F6N6O5S/c27-25(28,29)18-8-15(9-19(10-18)26(30,31)32)14-44(42,43)37-21(24(40)41)12-34-23(39)17-11-35-38(13-17)7-5-20-4-3-16-2-1-6-33-22(16)36-20/h3-4,8-11,13,21,37H,1-2,5-7,12,14H2,(H,33,36)(H,34,39)(H,40,41)/t21-/m0/s1.

What are the key properties of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 648.59 g/mol, XLogP of 3.22, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139414404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).