1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine

C20H17ClFN5O2 — CID 10047383

IUPAC1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)Nc2ccc(Cl)c(F)c2)[C@@H]1O
InChIInChI=1S/C20H17ClFN5O2/c1-20(2)18(28)17(13-7-11(9-23)3-6-16(13)29-20)27-19(25-10-24)26-12-4-5-14(21)15(22)8-12/h3-8,17-18,28H,1-2H3,(H2,25,26,27)/t17-,18+/m1/s1
InChIKeyXYRPEQJKEVMQSV-MSOLQXFVSA-N
MW413.84 g/mol
LogP3.46
Rot. Bonds2

About 1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine

1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine (PubChem CID 10047383) has the molecular formula C20H17ClFN5O2 and a molecular weight of 413.84 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
PubChem CID10047383
Molecular FormulaC20H17ClFN5O2
Molecular Weight413.84 g/mol
Exact Mass413.11
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)Nc2ccc(Cl)c(F)c2)[C@@H]1O
InChIInChI=1S/C20H17ClFN5O2/c1-20(2)18(28)17(13-7-11(9-23)3-6-16(13)29-20)27-19(25-10-24)26-12-4-5-14(21)15(22)8-12/h3-8,17-18,28H,1-2H3,(H2,25,26,27)/t17-,18+/m1/s1
InChIKeyXYRPEQJKEVMQSV-MSOLQXFVSA-N
XLogP3.46
TPSA113.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine (CID 10047383) is 1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine is CC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)Nc2ccc(Cl)c(F)c2)[C@@H]1O.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
The InChIKey is XYRPEQJKEVMQSV-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H17ClFN5O2/c1-20(2)18(28)17(13-7-11(9-23)3-6-16(13)29-20)27-19(25-10-24)26-12-4-5-14(21)15(22)8-12/h3-8,17-18,28H,1-2H3,(H2,25,26,27)/t17-,18+/m1/s1.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine has a molecular weight of 413.84 g/mol, XLogP of 3.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine is sourced from PubChem (CID 10047383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).