methyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate

C27H21F4N3O3 — CID 90152523

IUPACmethyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2c(ccn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C27H21F4N3O3/c1-37-25(35)22-13-19(17-4-5-17)14-32-24(22)34(26(36)27(29,30)31)21-8-9-23-18(12-21)10-11-33(23)15-16-2-6-20(28)7-3-16/h2-3,6-14,17H,4-5,15H2,1H3
InChIKeyUXYLUXLMXHWTBD-UHFFFAOYSA-N
MW511.48 g/mol
LogP6.11
Rot. Bonds6

About methyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate

methyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (PubChem CID 90152523) has the molecular formula C27H21F4N3O3 and a molecular weight of 511.48 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
PubChem CID90152523
Molecular FormulaC27H21F4N3O3
Molecular Weight511.48 g/mol
Exact Mass511.15
IUPAC Namemethyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2c(ccn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C27H21F4N3O3/c1-37-25(35)22-13-19(17-4-5-17)14-32-24(22)34(26(36)27(29,30)31)21-8-9-23-18(12-21)10-11-33(23)15-16-2-6-20(28)7-3-16/h2-3,6-14,17H,4-5,15H2,1H3
InChIKeyUXYLUXLMXHWTBD-UHFFFAOYSA-N
XLogP6.11
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (CID 90152523) is methyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2c(ccn2Cc2ccc(F)cc2)c1.
What is the InChIKey of methyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The InChIKey is UXYLUXLMXHWTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O3/c1-37-25(35)22-13-19(17-4-5-17)14-32-24(22)34(26(36)27(29,30)31)21-8-9-23-18(12-21)10-11-33(23)15-16-2-6-20(28)7-3-16/h2-3,6-14,17H,4-5,15H2,1H3.
What are the key properties of methyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
methyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate has a molecular weight of 511.48 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 90152523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).