6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid

C37H39F5N6O4 — CID 170419869

IUPAC6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid
SMILESCCC1CC2CC(C1)C(NC(=O)c1cnc(-c3cn(C4CCC(F)(F)CC4)c4cc(OCCc5ncccn5)ccc34)nc1C(F)(F)F)(C(=O)O)C2
InChIInChI=1S/C37H39F5N6O4/c1-2-21-14-22-16-23(15-21)36(18-22,34(50)51)47-33(49)27-19-45-32(46-31(27)37(40,41)42)28-20-48(24-6-9-35(38,39)10-7-24)29-17-25(4-5-26(28)29)52-13-8-30-43-11-3-12-44-30/h3-5,11-12,17,19-24H,2,6-10,13-16,18H2,1H3,(H,47,49)(H,50,51)
InChIKeyVLUIUIOZDKPVAB-UHFFFAOYSA-N
MW726.75 g/mol
LogP7.68
Rot. Bonds10

About 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid

6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 170419869) has the molecular formula C37H39F5N6O4 and a molecular weight of 726.75 g/mol. Its IUPAC name is 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid
PubChem CID170419869
Molecular FormulaC37H39F5N6O4
Molecular Weight726.75 g/mol
Exact Mass726.30
IUPAC Name6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid
SMILESCCC1CC2CC(C1)C(NC(=O)c1cnc(-c3cn(C4CCC(F)(F)CC4)c4cc(OCCc5ncccn5)ccc34)nc1C(F)(F)F)(C(=O)O)C2
InChIInChI=1S/C37H39F5N6O4/c1-2-21-14-22-16-23(15-21)36(18-22,34(50)51)47-33(49)27-19-45-32(46-31(27)37(40,41)42)28-20-48(24-6-9-35(38,39)10-7-24)29-17-25(4-5-26(28)29)52-13-8-30-43-11-3-12-44-30/h3-5,11-12,17,19-24H,2,6-10,13-16,18H2,1H3,(H,47,49)(H,50,51)
InChIKeyVLUIUIOZDKPVAB-UHFFFAOYSA-N
XLogP7.68
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.75
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid?
The IUPAC name of 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid (CID 170419869) is 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid.
What is the SMILES notation for 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid?
The canonical SMILES for 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid is CCC1CC2CC(C1)C(NC(=O)c1cnc(-c3cn(C4CCC(F)(F)CC4)c4cc(OCCc5ncccn5)ccc34)nc1C(F)(F)F)(C(=O)O)C2.
What is the InChIKey of 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid?
The InChIKey is VLUIUIOZDKPVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F5N6O4/c1-2-21-14-22-16-23(15-21)36(18-22,34(50)51)47-33(49)27-19-45-32(46-31(27)37(40,41)42)28-20-48(24-6-9-35(38,39)10-7-24)29-17-25(4-5-26(28)29)52-13-8-30-43-11-3-12-44-30/h3-5,11-12,17,19-24H,2,6-10,13-16,18H2,1H3,(H,47,49)(H,50,51).
What are the key properties of 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid?
6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 726.75 g/mol, XLogP of 7.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 170419869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).