5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid

C27H24F2N2O2 — CID 144618997

IUPAC5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1CCCc1ccc2c(ccn2Cc2c(F)cccc2F)c1
InChIInChI=1S/C27H24F2N2O2/c28-23-4-2-5-24(29)22(23)16-31-12-11-19-13-17(7-10-26(19)31)3-1-6-25-21(27(32)33)14-20(15-30-25)18-8-9-18/h2,4-5,7,10-15,18H,1,3,6,8-9,16H2,(H,32,33)
InChIKeyUCYLJRSUYSIUEM-UHFFFAOYSA-N
MW446.50 g/mol
LogP6.11
Rot. Bonds8

About 5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid

5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid (PubChem CID 144618997) has the molecular formula C27H24F2N2O2 and a molecular weight of 446.50 g/mol. Its IUPAC name is 5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid
PubChem CID144618997
Molecular FormulaC27H24F2N2O2
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1CCCc1ccc2c(ccn2Cc2c(F)cccc2F)c1
InChIInChI=1S/C27H24F2N2O2/c28-23-4-2-5-24(29)22(23)16-31-12-11-19-13-17(7-10-26(19)31)3-1-6-25-21(27(32)33)14-20(15-30-25)18-8-9-18/h2,4-5,7,10-15,18H,1,3,6,8-9,16H2,(H,32,33)
InChIKeyUCYLJRSUYSIUEM-UHFFFAOYSA-N
XLogP6.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid (CID 144618997) is 5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid is O=C(O)c1cc(C2CC2)cnc1CCCc1ccc2c(ccn2Cc2c(F)cccc2F)c1.
What is the InChIKey of 5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid?
The InChIKey is UCYLJRSUYSIUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O2/c28-23-4-2-5-24(29)22(23)16-31-12-11-19-13-17(7-10-26(19)31)3-1-6-25-21(27(32)33)14-20(15-30-25)18-8-9-18/h2,4-5,7,10-15,18H,1,3,6,8-9,16H2,(H,32,33).
What are the key properties of 5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid?
5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid has a molecular weight of 446.50 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 144618997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).