1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid

C24H16Cl2F5N5O4S — CID 25008666

IUPAC1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid
SMILESN#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(N(Cc2ccc3occc3c2)C(=O)O)c1C1(C(N)=O)CC1
InChIInChI=1S/C24H16Cl2F5N5O4S/c25-15-8-14(41(27,28,29,30)31)9-16(26)20(15)36-21(19(17(10-32)34-36)24(4-5-24)22(33)37)35(23(38)39)11-12-1-2-18-13(7-12)3-6-40-18/h1-3,6-9H,4-5,11H2,(H2,33,37)(H,38,39)
InChIKeyCTOXPSGPUNAXBH-UHFFFAOYSA-N
MW636.39 g/mol
LogP7.66
Rot. Bonds7

About 1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid

1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid (PubChem CID 25008666) has the molecular formula C24H16Cl2F5N5O4S and a molecular weight of 636.39 g/mol. Its IUPAC name is 1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid.

Molecular Properties

Compound Name1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid
PubChem CID25008666
Molecular FormulaC24H16Cl2F5N5O4S
Molecular Weight636.39 g/mol
Exact Mass635.02
IUPAC Name1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid
SMILESN#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(N(Cc2ccc3occc3c2)C(=O)O)c1C1(C(N)=O)CC1
InChIInChI=1S/C24H16Cl2F5N5O4S/c25-15-8-14(41(27,28,29,30)31)9-16(26)20(15)36-21(19(17(10-32)34-36)24(4-5-24)22(33)37)35(23(38)39)11-12-1-2-18-13(7-12)3-6-40-18/h1-3,6-9H,4-5,11H2,(H2,33,37)(H,38,39)
InChIKeyCTOXPSGPUNAXBH-UHFFFAOYSA-N
XLogP7.66
TPSA138.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.39
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid?
The IUPAC name of 1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid (CID 25008666) is 1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid.
What is the SMILES notation for 1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid?
The canonical SMILES for 1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid is N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(N(Cc2ccc3occc3c2)C(=O)O)c1C1(C(N)=O)CC1.
What is the InChIKey of 1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid?
The InChIKey is CTOXPSGPUNAXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F5N5O4S/c25-15-8-14(41(27,28,29,30)31)9-16(26)20(15)36-21(19(17(10-32)34-36)24(4-5-24)22(33)37)35(23(38)39)11-12-1-2-18-13(7-12)3-6-40-18/h1-3,6-9H,4-5,11H2,(H2,33,37)(H,38,39).
What are the key properties of 1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid?
1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid has a molecular weight of 636.39 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-5-ylmethyl-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamic acid is sourced from PubChem (CID 25008666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).