1-[5-[(2-amino-2-oxoethyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide

C16H13Cl2F5N6O2S — CID 15980687

About 1-[5-[(2-amino-2-oxoethyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide

1-[5-[(2-amino-2-oxoethyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 15980687) has the molecular formula C16H13Cl2F5N6O2S and a molecular weight of 519.28 g/mol. Its IUPAC name is 1-[5-[(2-amino-2-oxoethyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[(2-amino-2-oxoethyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 15980687
• Molecular Formula: C16H13Cl2F5N6O2S
• Molecular Weight: 519.28 g/mol
• Exact Mass: 518.01
• IUPAC Name: 1-[5-[(2-amino-2-oxoethyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide
• SMILES: N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NCC(N)=O)c1C1(C(N)=O)CC1
• InChI: InChI=1S/C16H13Cl2F5N6O2S/c17-8-3-7(32(19,20,21,22)23)4-9(18)13(8)29-14(27-6-11(25)30)12(10(5-24)28-29)16(1-2-16)15(26)31/h3-4,27H,1-2,6H2,(H2,25,30)(H2,26,31)
• InChIKey: IZLIFEXSTZSDRC-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 139.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.28
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-amino-2-oxoethyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[5-[(2-amino-2-oxoethyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide (CID 15980687) is 1-[5-[(2-amino-2-oxoethyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[5-[(2-amino-2-oxoethyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[5-[(2-amino-2-oxoethyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide is N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NCC(N)=O)c1C1(C(N)=O)CC1.

What is the InChIKey of 1-[5-[(2-amino-2-oxoethyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?

The InChIKey is IZLIFEXSTZSDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F5N6O2S/c17-8-3-7(32(19,20,21,22)23)4-9(18)13(8)29-14(27-6-11(25)30)12(10(5-24)28-29)16(1-2-16)15(26)31/h3-4,27H,1-2,6H2,(H2,25,30)(H2,26,31).

What are the key properties of 1-[5-[(2-amino-2-oxoethyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?

1-[5-[(2-amino-2-oxoethyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 519.28 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-amino-2-oxoethyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 15980687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).