1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C54H60F8N6O7 — CID 167610348

IUPAC1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CN)CC1.COC(=O)C1CCC(CNC(=O)c2cn(CCF)c3nccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.O=C(O)c1cn(CCF)c2nccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C27H29F4N3O3.C18H14F4N2O2.C9H17NO2/c1-37-26(36)19-6-2-18(3-7-19)15-33-25(35)22-16-34(13-11-28)24-23(22)20(10-12-32-24)14-17-4-8-21(9-5-17)27(29,30)31;19-6-8-24-10-14(17(25)26)15-12(5-7-23-16(15)24)9-11-1-3-13(4-2-11)18(20,21)22;1-12-9(11)8-4-2-7(6-10)3-5-8/h4-5,8-10,12,16,18-19H,2-3,6-7,11,13-15H2,1H3,(H,33,35);1-5,7,10H,6,8-9H2,(H,25,26);7-8H,2-6,10H2,1H3
InChIKeyKYMQNXLLYBIMRH-UHFFFAOYSA-N
MW1057.09 g/mol
LogP10.56
Rot. Bonds15

About 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate

1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 167610348) has the molecular formula C54H60F8N6O7 and a molecular weight of 1057.09 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID167610348
Molecular FormulaC54H60F8N6O7
Molecular Weight1057.09 g/mol
Exact Mass1056.44
IUPAC Name1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CN)CC1.COC(=O)C1CCC(CNC(=O)c2cn(CCF)c3nccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.O=C(O)c1cn(CCF)c2nccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C27H29F4N3O3.C18H14F4N2O2.C9H17NO2/c1-37-26(36)19-6-2-18(3-7-19)15-33-25(35)22-16-34(13-11-28)24-23(22)20(10-12-32-24)14-17-4-8-21(9-5-17)27(29,30)31;19-6-8-24-10-14(17(25)26)15-12(5-7-23-16(15)24)9-11-1-3-13(4-2-11)18(20,21)22;1-12-9(11)8-4-2-7(6-10)3-5-8/h4-5,8-10,12,16,18-19H,2-3,6-7,11,13-15H2,1H3,(H,33,35);1-5,7,10H,6,8-9H2,(H,25,26);7-8H,2-6,10H2,1H3
InChIKeyKYMQNXLLYBIMRH-UHFFFAOYSA-N
XLogP10.56
TPSA180.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.09
LogP ≤ 510.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 167610348) is 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CN)CC1.COC(=O)C1CCC(CNC(=O)c2cn(CCF)c3nccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.O=C(O)c1cn(CCF)c2nccc(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is KYMQNXLLYBIMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O3.C18H14F4N2O2.C9H17NO2/c1-37-26(36)19-6-2-18(3-7-19)15-33-25(35)22-16-34(13-11-28)24-23(22)20(10-12-32-24)14-17-4-8-21(9-5-17)27(29,30)31;19-6-8-24-10-14(17(25)26)15-12(5-7-23-16(15)24)9-11-1-3-13(4-2-11)18(20,21)22;1-12-9(11)8-4-2-7(6-10)3-5-8/h4-5,8-10,12,16,18-19H,2-3,6-7,11,13-15H2,1H3,(H,33,35);1-5,7,10H,6,8-9H2,(H,25,26);7-8H,2-6,10H2,1H3.
What are the key properties of 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 1057.09 g/mol, XLogP of 10.56, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 167610348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).