N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide

C25H27FN6O2 — CID 170745894

IUPACN-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ncn(Cc3ccc(C(C)(C)C#N)cc3)c2COC)c(F)c1
InChIInChI=1S/C25H27FN6O2/c1-25(2,14-27)19-8-4-16(5-9-19)12-32-15-31-22(21(32)13-34-3)24(33)30-11-18-7-6-17(23(28)29)10-20(18)26/h4-10,15H,11-13H2,1-3H3,(H3,28,29)(H,30,33)
InChIKeyIZNVKPAQEQEZCF-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.23
Rot. Bonds9

About N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide

N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide (PubChem CID 170745894) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide
PubChem CID170745894
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC NameN-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ncn(Cc3ccc(C(C)(C)C#N)cc3)c2COC)c(F)c1
InChIInChI=1S/C25H27FN6O2/c1-25(2,14-27)19-8-4-16(5-9-19)12-32-15-31-22(21(32)13-34-3)24(33)30-11-18-7-6-17(23(28)29)10-20(18)26/h4-10,15H,11-13H2,1-3H3,(H3,28,29)(H,30,33)
InChIKeyIZNVKPAQEQEZCF-UHFFFAOYSA-N
XLogP3.23
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide
CID 170745863
N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
CID 58653977
3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 61226960
N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 11662561
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide
CID 63359465
(8S)-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-12-cyclopropyltetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 135219087
3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide
CID 24691944
4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide
CID 61446080
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide
CID 107972232
N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11338547
N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 24856374
(E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide
CID 170746019

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide?
The IUPAC name of N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide (CID 170745894) is N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide?
The canonical SMILES for N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2ncn(Cc3ccc(C(C)(C)C#N)cc3)c2COC)c(F)c1.
What is the InChIKey of N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide?
The InChIKey is IZNVKPAQEQEZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-25(2,14-27)19-8-4-16(5-9-19)12-32-15-31-22(21(32)13-34-3)24(33)30-11-18-7-6-17(23(28)29)10-20(18)26/h4-10,15H,11-13H2,1-3H3,(H3,28,29)(H,30,33).
What are the key properties of N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide?
N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide is sourced from PubChem (CID 170745894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).