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

C27H21F4N3O3 — CID 90152648

IUPACmethyl 5-cyclopropyl-2-[[1-[(3-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(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C27H21F4N3O3/c1-37-25(35)22-13-19(17-5-6-17)14-32-24(22)34(26(36)27(29,30)31)21-7-8-23-18(12-21)9-10-33(23)15-16-3-2-4-20(28)11-16/h2-4,7-14,17H,5-6,15H2,1H3
InChIKeyDRNDACFDRCWSGE-UHFFFAOYSA-N
MW511.48 g/mol
LogP6.11
Rot. Bonds6

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

methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (PubChem CID 90152648) has the molecular formula C27H21F4N3O3 and a molecular weight of 511.48 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
PubChem CID90152648
Molecular FormulaC27H21F4N3O3
Molecular Weight511.48 g/mol
Exact Mass511.15
IUPAC Namemethyl 5-cyclopropyl-2-[[1-[(3-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(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C27H21F4N3O3/c1-37-25(35)22-13-19(17-5-6-17)14-32-24(22)34(26(36)27(29,30)31)21-7-8-23-18(12-21)9-10-33(23)15-16-3-2-4-20(28)11-16/h2-4,7-14,17H,5-6,15H2,1H3
InChIKeyDRNDACFDRCWSGE-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

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

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Related Compounds

CID 90152575
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CID 127026302
CID 127026302
CID 127026310
CID 127026310
CID 127026311
CID 127026311
CID 127026312
CID 127026312
CID 127026898
CID 127026898
CID 168275630
CID 168275630
CID 166440607
CID 166440607
CID 168352176
CID 168352176

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (CID 90152648) is methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyclopropyl-2-[[1-[(3-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(ccn2Cc2cccc(F)c2)c1.
What is the InChIKey of methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The InChIKey is DRNDACFDRCWSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O3/c1-37-25(35)22-13-19(17-5-6-17)14-32-24(22)34(26(36)27(29,30)31)21-7-8-23-18(12-21)9-10-33(23)15-16-3-2-4-20(28)11-16/h2-4,7-14,17H,5-6,15H2,1H3.
What are the key properties of methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
methyl 5-cyclopropyl-2-[[1-[(3-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-[(3-fluorophenyl)methyl]indol-5-yl]-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 90152648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).