ethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate

C35H35F2N5O3S — CID 176624166

IUPACethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1c(CC(F)c2ccc(F)cc2)nc(CC(C)C)c(C(N)=O)c1-c1ccc(C(=O)N[C@@H]2CCc3ccccc32)s1
InChIInChI=1S/C35H35F2N5O3S/c1-18(2)16-26-30(33(39)43)32(28-14-15-29(46-28)35(44)42-25-13-10-20-6-4-5-7-23(20)25)31(34(40)45-19(3)38)27(41-26)17-24(37)21-8-11-22(36)12-9-21/h4-9,11-12,14-15,18,24-25,38,40H,10,13,16-17H2,1-3H3,(H2,39,43)(H,42,44)/b38-19+,40-34-/t24?,25-/m1/s1
InChIKeyGICIEXFGOLGIEY-LDNNMJFTSA-N
MW643.76 g/mol
LogP7.26
Rot. Bonds10

About ethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate

ethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate (PubChem CID 176624166) has the molecular formula C35H35F2N5O3S and a molecular weight of 643.76 g/mol. Its IUPAC name is ethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate.

Molecular Properties

Compound Nameethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate
PubChem CID176624166
Molecular FormulaC35H35F2N5O3S
Molecular Weight643.76 g/mol
Exact Mass643.24
IUPAC Nameethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1c(CC(F)c2ccc(F)cc2)nc(CC(C)C)c(C(N)=O)c1-c1ccc(C(=O)N[C@@H]2CCc3ccccc32)s1
InChIInChI=1S/C35H35F2N5O3S/c1-18(2)16-26-30(33(39)43)32(28-14-15-29(46-28)35(44)42-25-13-10-20-6-4-5-7-23(20)25)31(34(40)45-19(3)38)27(41-26)17-24(37)21-8-11-22(36)12-9-21/h4-9,11-12,14-15,18,24-25,38,40H,10,13,16-17H2,1-3H3,(H2,39,43)(H,42,44)/b38-19+,40-34-/t24?,25-/m1/s1
InChIKeyGICIEXFGOLGIEY-LDNNMJFTSA-N
XLogP7.26
TPSA142.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 57.26
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'}

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Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate?
The IUPAC name of ethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate (CID 176624166) is ethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate.
What is the SMILES notation for ethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate?
The canonical SMILES for ethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate is [H]/N=C(\O/C(C)=N/[H])c1c(CC(F)c2ccc(F)cc2)nc(CC(C)C)c(C(N)=O)c1-c1ccc(C(=O)N[C@@H]2CCc3ccccc32)s1.
What is the InChIKey of ethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate?
The InChIKey is GICIEXFGOLGIEY-LDNNMJFTSA-N. The full InChI is InChI=1S/C35H35F2N5O3S/c1-18(2)16-26-30(33(39)43)32(28-14-15-29(46-28)35(44)42-25-13-10-20-6-4-5-7-23(20)25)31(34(40)45-19(3)38)27(41-26)17-24(37)21-8-11-22(36)12-9-21/h4-9,11-12,14-15,18,24-25,38,40H,10,13,16-17H2,1-3H3,(H2,39,43)(H,42,44)/b38-19+,40-34-/t24?,25-/m1/s1.
What are the key properties of ethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate?
ethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate has a molecular weight of 643.76 g/mol, XLogP of 7.26, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 5-carbamoyl-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-fluoro-2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)pyridine-3-carboximidate is sourced from PubChem (CID 176624166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).