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

C22H29F4N5O3S — CID 123790604

IUPAC3-amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
SMILESCC1CC(N2CCC(F)C2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H29F4N5O3S/c1-13-10-16(31-9-8-14(23)12-31)4-7-19(13)29-11-18(21(28)32)20(27)30-15-2-5-17(6-3-15)35(33,34)22(24,25)26/h2-3,5-6,11,13-14,16,18-19H,4,7-10,12H2,1H3,(H2,27,30)(H2,28,32)/b29-11+
InChIKeyQUSSLUKRKGIZDS-VPUKRXIYSA-N
MW519.57 g/mol
LogP2.74
Rot. Bonds7

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

3-amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide (PubChem CID 123790604) has the molecular formula C22H29F4N5O3S and a molecular weight of 519.57 g/mol. Its IUPAC name is 3-amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
PubChem CID123790604
Molecular FormulaC22H29F4N5O3S
Molecular Weight519.57 g/mol
Exact Mass519.19
IUPAC Name3-amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
SMILESCC1CC(N2CCC(F)C2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H29F4N5O3S/c1-13-10-16(31-9-8-14(23)12-31)4-7-19(13)29-11-18(21(28)32)20(27)30-15-2-5-17(6-3-15)35(33,34)22(24,25)26/h2-3,5-6,11,13-14,16,18-19H,4,7-10,12H2,1H3,(H2,27,30)(H2,28,32)/b29-11+
InChIKeyQUSSLUKRKGIZDS-VPUKRXIYSA-N
XLogP2.74
TPSA131.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide 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 3-amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The IUPAC name of 3-amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide (CID 123790604) is 3-amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide.
What is the SMILES notation for 3-amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The canonical SMILES for 3-amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide is 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-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The InChIKey is QUSSLUKRKGIZDS-VPUKRXIYSA-N. The full InChI is InChI=1S/C22H29F4N5O3S/c1-13-10-16(31-9-8-14(23)12-31)4-7-19(13)29-11-18(21(28)32)20(27)30-15-2-5-17(6-3-15)35(33,34)22(24,25)26/h2-3,5-6,11,13-14,16,18-19H,4,7-10,12H2,1H3,(H2,27,30)(H2,28,32)/b29-11+.
What are the key properties of 3-amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
3-amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide has a molecular weight of 519.57 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide is sourced from PubChem (CID 123790604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).