N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide

C24H28F3N7OS — CID 168885724

IUPACN-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide
SMILES[H]/N=C/N=C(\N)c1cc2c(cn1)nc(CC(C)C)n2C1CCCC(NC(=O)c2ccc(C(F)(F)F)s2)C1
InChIInChI=1S/C24H28F3N7OS/c1-13(2)8-21-33-17-11-30-16(22(29)31-12-28)10-18(17)34(21)15-5-3-4-14(9-15)32-23(35)19-6-7-20(36-19)24(25,26)27/h6-7,10-15H,3-5,8-9H2,1-2H3,(H,32,35)(H3,28,29,31)
InChIKeyGKQCCDHOFBHBPM-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.94
Rot. Bonds7

About N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide

N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide (PubChem CID 168885724) has the molecular formula C24H28F3N7OS and a molecular weight of 519.60 g/mol. Its IUPAC name is N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide
PubChem CID168885724
Molecular FormulaC24H28F3N7OS
Molecular Weight519.60 g/mol
Exact Mass519.20
IUPAC NameN-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide
SMILES[H]/N=C/N=C(\N)c1cc2c(cn1)nc(CC(C)C)n2C1CCCC(NC(=O)c2ccc(C(F)(F)F)s2)C1
InChIInChI=1S/C24H28F3N7OS/c1-13(2)8-21-33-17-11-30-16(22(29)31-12-28)10-18(17)34(21)15-5-3-4-14(9-15)32-23(35)19-6-7-20(36-19)24(25,26)27/h6-7,10-15H,3-5,8-9H2,1-2H3,(H,32,35)(H3,28,29,31)
InChIKeyGKQCCDHOFBHBPM-UHFFFAOYSA-N
XLogP4.94
TPSA122.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.94
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'}

Analyze N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide (CID 168885724) is N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide is [H]/N=C/N=C(\N)c1cc2c(cn1)nc(CC(C)C)n2C1CCCC(NC(=O)c2ccc(C(F)(F)F)s2)C1.
What is the InChIKey of N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide?
The InChIKey is GKQCCDHOFBHBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7OS/c1-13(2)8-21-33-17-11-30-16(22(29)31-12-28)10-18(17)34(21)15-5-3-4-14(9-15)32-23(35)19-6-7-20(36-19)24(25,26)27/h6-7,10-15H,3-5,8-9H2,1-2H3,(H,32,35)(H3,28,29,31).
What are the key properties of N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide?
N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-(trifluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 168885724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).