[4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate

C20H13F2N5O3S — CID 140761621

IUPAC[4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate
SMILESN#Cc1ncc(Cn2cnc3cc(F)c(F)cc32)cc1-c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C20H13F2N5O3S/c21-16-6-18-20(7-17(16)22)27(11-26-18)10-12-5-15(19(8-23)25-9-12)13-1-3-14(4-2-13)30-31(24,28)29/h1-7,9,11H,10H2,(H2,24,28,29)
InChIKeyLKMJNDOFYYEYEO-UHFFFAOYSA-N
MW441.42 g/mol
LogP2.88
Rot. Bonds5

About [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate

[4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate (PubChem CID 140761621) has the molecular formula C20H13F2N5O3S and a molecular weight of 441.42 g/mol. Its IUPAC name is [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate
PubChem CID140761621
Molecular FormulaC20H13F2N5O3S
Molecular Weight441.42 g/mol
Exact Mass441.07
IUPAC Name[4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate
SMILESN#Cc1ncc(Cn2cnc3cc(F)c(F)cc32)cc1-c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C20H13F2N5O3S/c21-16-6-18-20(7-17(16)22)27(11-26-18)10-12-5-15(19(8-23)25-9-12)13-1-3-14(4-2-13)30-31(24,28)29/h1-7,9,11H,10H2,(H2,24,28,29)
InChIKeyLKMJNDOFYYEYEO-UHFFFAOYSA-N
XLogP2.88
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate?
The IUPAC name of [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate (CID 140761621) is [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate.
What is the SMILES notation for [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate?
The canonical SMILES for [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate is N#Cc1ncc(Cn2cnc3cc(F)c(F)cc32)cc1-c1ccc(OS(N)(=O)=O)cc1.
What is the InChIKey of [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate?
The InChIKey is LKMJNDOFYYEYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N5O3S/c21-16-6-18-20(7-17(16)22)27(11-26-18)10-12-5-15(19(8-23)25-9-12)13-1-3-14(4-2-13)30-31(24,28)29/h1-7,9,11H,10H2,(H2,24,28,29).
What are the key properties of [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate?
[4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate has a molecular weight of 441.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate is sourced from PubChem (CID 140761621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).