1-[[6-[5-amino-4-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]amino]cyclopropane-1-carbonitrile

C18H20F3N7S — CID 155577376

About 1-[[6-[5-amino-4-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]amino]cyclopropane-1-carbonitrile

1-[[6-[5-amino-4-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]amino]cyclopropane-1-carbonitrile (PubChem CID 155577376) has the molecular formula C18H20F3N7S and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[[6-[5-amino-4-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]amino]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[6-[5-amino-4-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]amino]cyclopropane-1-carbonitrile
• PubChem CID: 155577376
• Molecular Formula: C18H20F3N7S
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.15
• IUPAC Name: 1-[[6-[5-amino-4-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]amino]cyclopropane-1-carbonitrile
• SMILES: CCSc1cc(NC2(C#N)CC2)cnc1-c1nc(/C=C(\N)C(F)(F)F)c(N)n1C
• InChI: InChI=1S/C18H20F3N7S/c1-3-29-12-6-10(27-17(9-22)4-5-17)8-25-14(12)16-26-11(15(24)28(16)2)7-13(23)18(19,20)21/h6-8,27H,3-5,23-24H2,1-2H3/b13-7-
• InChIKey: RQAWESBRENUJHG-QPEQYQDCSA-N
• XLogP: 3.51
• TPSA: 118.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[5-amino-4-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]amino]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[6-[5-amino-4-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]amino]cyclopropane-1-carbonitrile (CID 155577376) is 1-[[6-[5-amino-4-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]amino]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[6-[5-amino-4-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]amino]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[6-[5-amino-4-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]amino]cyclopropane-1-carbonitrile is CCSc1cc(NC2(C#N)CC2)cnc1-c1nc(/C=C(\N)C(F)(F)F)c(N)n1C.

What is the InChIKey of 1-[[6-[5-amino-4-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]amino]cyclopropane-1-carbonitrile?

The InChIKey is RQAWESBRENUJHG-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H20F3N7S/c1-3-29-12-6-10(27-17(9-22)4-5-17)8-25-14(12)16-26-11(15(24)28(16)2)7-13(23)18(19,20)21/h6-8,27H,3-5,23-24H2,1-2H3/b13-7-.

What are the key properties of 1-[[6-[5-amino-4-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]amino]cyclopropane-1-carbonitrile?

1-[[6-[5-amino-4-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]amino]cyclopropane-1-carbonitrile has a molecular weight of 423.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[5-amino-4-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]amino]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155577376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).