1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide

C17H13Cl2F8N5OS — CID 15978988

IUPAC1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide
SMILESN#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NCCC(F)(F)F)c1C1(C(N)=O)CC1
InChIInChI=1S/C17H13Cl2F8N5OS/c18-9-5-8(34(23,24,25,26)27)6-10(19)13(9)32-14(30-4-3-17(20,21)22)12(11(7-28)31-32)16(1-2-16)15(29)33/h5-6,30H,1-4H2,(H2,29,33)
InChIKeyHIYHQZQGEVKIGN-UHFFFAOYSA-N
MW558.28 g/mol
LogP6.59
Rot. Bonds7

About 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide

1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 15978988) has the molecular formula C17H13Cl2F8N5OS and a molecular weight of 558.28 g/mol. Its IUPAC name is 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide
PubChem CID15978988
Molecular FormulaC17H13Cl2F8N5OS
Molecular Weight558.28 g/mol
Exact Mass557.01
IUPAC Name1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide
SMILESN#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NCCC(F)(F)F)c1C1(C(N)=O)CC1
InChIInChI=1S/C17H13Cl2F8N5OS/c18-9-5-8(34(23,24,25,26)27)6-10(19)13(9)32-14(30-4-3-17(20,21)22)12(11(7-28)31-32)16(1-2-16)15(29)33/h5-6,30H,1-4H2,(H2,29,33)
InChIKeyHIYHQZQGEVKIGN-UHFFFAOYSA-N
XLogP6.59
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.28
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide (CID 15978988) is 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide is N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NCCC(F)(F)F)c1C1(C(N)=O)CC1.
What is the InChIKey of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?
The InChIKey is HIYHQZQGEVKIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F8N5OS/c18-9-5-8(34(23,24,25,26)27)6-10(19)13(9)32-14(30-4-3-17(20,21)22)12(11(7-28)31-32)16(1-2-16)15(29)33/h5-6,30H,1-4H2,(H2,29,33).
What are the key properties of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?
1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 558.28 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(3,3,3-trifluoropropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 15978988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).