3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide

C22H26F4N6O3S — CID 123656527

IUPAC3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
SMILESN#CC1CC(N2CCC(F)C2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H26F4N6O3S/c23-14-7-8-32(12-14)16-3-6-19(13(9-16)10-27)30-11-18(21(29)33)20(28)31-15-1-4-17(5-2-15)36(34,35)22(24,25)26/h1-2,4-5,11,13-14,16,18-19H,3,6-9,12H2,(H2,28,31)(H2,29,33)/b30-11+
InChIKeyOOXAUCHRQXYCRC-KNBZMSCYSA-N
MW530.55 g/mol
LogP2.25
Rot. Bonds7

About 3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide

3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide (PubChem CID 123656527) has the molecular formula C22H26F4N6O3S and a molecular weight of 530.55 g/mol. Its IUPAC name is 3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
PubChem CID123656527
Molecular FormulaC22H26F4N6O3S
Molecular Weight530.55 g/mol
Exact Mass530.17
IUPAC Name3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
SMILESN#CC1CC(N2CCC(F)C2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H26F4N6O3S/c23-14-7-8-32(12-14)16-3-6-19(13(9-16)10-27)30-11-18(21(29)33)20(28)31-15-1-4-17(5-2-15)36(34,35)22(24,25)26/h1-2,4-5,11,13-14,16,18-19H,3,6-9,12H2,(H2,28,31)(H2,29,33)/b30-11+
InChIKeyOOXAUCHRQXYCRC-KNBZMSCYSA-N
XLogP2.25
TPSA155.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The IUPAC name of 3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide (CID 123656527) is 3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide.
What is the SMILES notation for 3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The canonical SMILES for 3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide is N#CC1CC(N2CCC(F)C2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The InChIKey is OOXAUCHRQXYCRC-KNBZMSCYSA-N. The full InChI is InChI=1S/C22H26F4N6O3S/c23-14-7-8-32(12-14)16-3-6-19(13(9-16)10-27)30-11-18(21(29)33)20(28)31-15-1-4-17(5-2-15)36(34,35)22(24,25)26/h1-2,4-5,11,13-14,16,18-19H,3,6-9,12H2,(H2,28,31)(H2,29,33)/b30-11+.
What are the key properties of 3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide has a molecular weight of 530.55 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide is sourced from PubChem (CID 123656527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).