methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate

C24H26Cl2F5N5O4S — CID 140512220

About methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate

methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 140512220) has the molecular formula C24H26Cl2F5N5O4S and a molecular weight of 646.47 g/mol. Its IUPAC name is methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate
• PubChem CID: 140512220
• Molecular Formula: C24H26Cl2F5N5O4S
• Molecular Weight: 646.47 g/mol
• Exact Mass: 645.10
• IUPAC Name: methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(S(F)(F)(F)(F)F)cc3Cl)c2NCC2(NC(=O)OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C24H26Cl2F5N5O4S/c1-22(2,3)40-21(38)34-23(5-6-23)12-33-19-17(24(7-8-24)20(37)39-4)16(11-32)35-36(19)18-14(25)9-13(10-15(18)26)41(27,28,29,30)31/h9-10,33H,5-8,12H2,1-4H3,(H,34,38)
• InChIKey: LQJIXVSZJOQCAM-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 118.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.47
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate (CID 140512220) is methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(S(F)(F)(F)(F)F)cc3Cl)c2NCC2(NC(=O)OC(C)(C)C)CC2)CC1.

What is the InChIKey of methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate?

The InChIKey is LQJIXVSZJOQCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2F5N5O4S/c1-22(2,3)40-21(38)34-23(5-6-23)12-33-19-17(24(7-8-24)20(37)39-4)16(11-32)35-36(19)18-14(25)9-13(10-15(18)26)41(27,28,29,30)31/h9-10,33H,5-8,12H2,1-4H3,(H,34,38).

What are the key properties of methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate?

methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 646.47 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 140512220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).