2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid

C43H42F3N7O4 — CID 170419951

IUPAC2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid
SMILESN#Cc1cccc(-n2cc(-c3ccc(C(=O)NCC4CC5CC(CC(=O)O)CC(C4)C5)c(C(F)(F)F)n3)c3ccc(OC4CCN(c5ncccn5)CC4)cc32)c1
InChIInChI=1S/C43H42F3N7O4/c44-43(45,46)40-35(41(56)50-24-30-18-27-15-28(19-30)17-29(16-27)21-39(54)55)7-8-37(51-40)36-25-53(31-4-1-3-26(20-31)23-47)38-22-33(5-6-34(36)38)57-32-9-13-52(14-10-32)42-48-11-2-12-49-42/h1-8,11-12,20,22,25,27-30,32H,9-10,13-19,21,24H2,(H,50,56)(H,54,55)
InChIKeyFYYSXHSLXYGDMF-UHFFFAOYSA-N
MW777.85 g/mol
LogP8.07
Rot. Bonds10

About 2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid

2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid (PubChem CID 170419951) has the molecular formula C43H42F3N7O4 and a molecular weight of 777.85 g/mol. Its IUPAC name is 2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid.

Molecular Properties

Compound Name2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid
PubChem CID170419951
Molecular FormulaC43H42F3N7O4
Molecular Weight777.85 g/mol
Exact Mass777.33
IUPAC Name2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid
SMILESN#Cc1cccc(-n2cc(-c3ccc(C(=O)NCC4CC5CC(CC(=O)O)CC(C4)C5)c(C(F)(F)F)n3)c3ccc(OC4CCN(c5ncccn5)CC4)cc32)c1
InChIInChI=1S/C43H42F3N7O4/c44-43(45,46)40-35(41(56)50-24-30-18-27-15-28(19-30)17-29(16-27)21-39(54)55)7-8-37(51-40)36-25-53(31-4-1-3-26(20-31)23-47)38-22-33(5-6-34(36)38)57-32-9-13-52(14-10-32)42-48-11-2-12-49-42/h1-8,11-12,20,22,25,27-30,32H,9-10,13-19,21,24H2,(H,50,56)(H,54,55)
InChIKeyFYYSXHSLXYGDMF-UHFFFAOYSA-N
XLogP8.07
TPSA146.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.85
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid?
The IUPAC name of 2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid (CID 170419951) is 2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid.
What is the SMILES notation for 2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid?
The canonical SMILES for 2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid is N#Cc1cccc(-n2cc(-c3ccc(C(=O)NCC4CC5CC(CC(=O)O)CC(C4)C5)c(C(F)(F)F)n3)c3ccc(OC4CCN(c5ncccn5)CC4)cc32)c1.
What is the InChIKey of 2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid?
The InChIKey is FYYSXHSLXYGDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F3N7O4/c44-43(45,46)40-35(41(56)50-24-30-18-27-15-28(19-30)17-29(16-27)21-39(54)55)7-8-37(51-40)36-25-53(31-4-1-3-26(20-31)23-47)38-22-33(5-6-34(36)38)57-32-9-13-52(14-10-32)42-48-11-2-12-49-42/h1-8,11-12,20,22,25,27-30,32H,9-10,13-19,21,24H2,(H,50,56)(H,54,55).
What are the key properties of 2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid?
2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid has a molecular weight of 777.85 g/mol, XLogP of 8.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid is sourced from PubChem (CID 170419951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).