ethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)

C54H68F2N6O2 — CID 142279899

IUPACethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)
SMILESCC.CC.Cc1cc(C2CCC(CNC(=O)c3cc(C)[nH]c3-c3ccc(F)cc3)CC2)ccn1.Cc1cc(C2CCC(CNC(=O)c3cc(C)[nH]c3-c3ccc(F)cc3)CC2)ccn1
InChIInChI=1S/2C25H28FN3O.2C2H6/c2*1-16-13-21(11-12-27-16)19-5-3-18(4-6-19)15-28-25(30)23-14-17(2)29-24(23)20-7-9-22(26)10-8-20;2*1-2/h2*7-14,18-19,29H,3-6,15H2,1-2H3,(H,28,30);2*1-2H3
InChIKeyYEYWLRAOAUWPGX-UHFFFAOYSA-N
MW871.17 g/mol
LogP13.13
Rot. Bonds10

About ethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)

ethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide) (PubChem CID 142279899) has the molecular formula C54H68F2N6O2 and a molecular weight of 871.17 g/mol. Its IUPAC name is ethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide).

Molecular Properties

Compound Nameethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)
PubChem CID142279899
Molecular FormulaC54H68F2N6O2
Molecular Weight871.17 g/mol
Exact Mass870.54
IUPAC Nameethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)
SMILESCC.CC.Cc1cc(C2CCC(CNC(=O)c3cc(C)[nH]c3-c3ccc(F)cc3)CC2)ccn1.Cc1cc(C2CCC(CNC(=O)c3cc(C)[nH]c3-c3ccc(F)cc3)CC2)ccn1
InChIInChI=1S/2C25H28FN3O.2C2H6/c2*1-16-13-21(11-12-27-16)19-5-3-18(4-6-19)15-28-25(30)23-14-17(2)29-24(23)20-7-9-22(26)10-8-20;2*1-2/h2*7-14,18-19,29H,3-6,15H2,1-2H3,(H,28,30);2*1-2H3
InChIKeyYEYWLRAOAUWPGX-UHFFFAOYSA-N
XLogP13.13
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.17
LogP ≤ 513.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)?
The IUPAC name of ethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide) (CID 142279899) is ethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide).
What is the SMILES notation for ethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)?
The canonical SMILES for ethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide) is CC.CC.Cc1cc(C2CCC(CNC(=O)c3cc(C)[nH]c3-c3ccc(F)cc3)CC2)ccn1.Cc1cc(C2CCC(CNC(=O)c3cc(C)[nH]c3-c3ccc(F)cc3)CC2)ccn1.
What is the InChIKey of ethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)?
The InChIKey is YEYWLRAOAUWPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H28FN3O.2C2H6/c2*1-16-13-21(11-12-27-16)19-5-3-18(4-6-19)15-28-25(30)23-14-17(2)29-24(23)20-7-9-22(26)10-8-20;2*1-2/h2*7-14,18-19,29H,3-6,15H2,1-2H3,(H,28,30);2*1-2H3.
What are the key properties of ethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)?
ethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide) has a molecular weight of 871.17 g/mol, XLogP of 13.13, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(2-(4-fluorophenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide) is sourced from PubChem (CID 142279899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).