2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine

C29H29F4N11 — CID 159168237

IUPAC2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine
SMILESCc1cc(CCC=NN=C(N)N)cn1-c1cccc(F)c1.N#Cc1cccc(-n2c(C=NN=C(N)N)ccc2C(F)(F)F)c1
InChIInChI=1S/C15H18FN5.C14H11F3N6/c1-11-8-12(4-3-7-19-20-15(17)18)10-21(11)14-6-2-5-13(16)9-14;15-14(16,17)12-5-4-11(8-21-22-13(19)20)23(12)10-3-1-2-9(6-10)7-18/h2,5-10H,3-4H2,1H3,(H4,17,18,20);1-6,8H,(H4,19,20,22)
InChIKeyKLIRBOSVMGMGGD-UHFFFAOYSA-N
MW607.62 g/mol
LogP4.09
Rot. Bonds8

About 2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine

2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine (PubChem CID 159168237) has the molecular formula C29H29F4N11 and a molecular weight of 607.62 g/mol. Its IUPAC name is 2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine.

Molecular Properties

Compound Name2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine
PubChem CID159168237
Molecular FormulaC29H29F4N11
Molecular Weight607.62 g/mol
Exact Mass607.25
IUPAC Name2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine
SMILESCc1cc(CCC=NN=C(N)N)cn1-c1cccc(F)c1.N#Cc1cccc(-n2c(C=NN=C(N)N)ccc2C(F)(F)F)c1
InChIInChI=1S/C15H18FN5.C14H11F3N6/c1-11-8-12(4-3-7-19-20-15(17)18)10-21(11)14-6-2-5-13(16)9-14;15-14(16,17)12-5-4-11(8-21-22-13(19)20)23(12)10-3-1-2-9(6-10)7-18/h2,5-10H,3-4H2,1H3,(H4,17,18,20);1-6,8H,(H4,19,20,22)
InChIKeyKLIRBOSVMGMGGD-UHFFFAOYSA-N
XLogP4.09
TPSA187.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.62
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine?
The IUPAC name of 2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine (CID 159168237) is 2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine.
What is the SMILES notation for 2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine?
The canonical SMILES for 2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine is Cc1cc(CCC=NN=C(N)N)cn1-c1cccc(F)c1.N#Cc1cccc(-n2c(C=NN=C(N)N)ccc2C(F)(F)F)c1.
What is the InChIKey of 2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine?
The InChIKey is KLIRBOSVMGMGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5.C14H11F3N6/c1-11-8-12(4-3-7-19-20-15(17)18)10-21(11)14-6-2-5-13(16)9-14;15-14(16,17)12-5-4-11(8-21-22-13(19)20)23(12)10-3-1-2-9(6-10)7-18/h2,5-10H,3-4H2,1H3,(H4,17,18,20);1-6,8H,(H4,19,20,22).
What are the key properties of 2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine?
2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine has a molecular weight of 607.62 g/mol, XLogP of 4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-cyanophenyl)-5-(trifluoromethyl)pyrrol-2-yl]methylideneamino]guanidine;2-[3-[1-(3-fluorophenyl)-5-methylpyrrol-3-yl]propylideneamino]guanidine is sourced from PubChem (CID 159168237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).