1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid

C36H46F3N5O5 — CID 170414982

IUPAC1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)c1cnc(N2CC3(CCN(C4CCC4)CC3)c3cc(OCCC4CCOCC4)ccc32)nc1C(F)(F)F
InChIInChI=1S/C36H46F3N5O5/c37-36(38,39)30-27(31(45)42-35(32(46)47)12-2-1-3-13-35)22-40-33(41-30)44-23-34(14-16-43(17-15-34)25-5-4-6-25)28-21-26(7-8-29(28)44)49-20-11-24-9-18-48-19-10-24/h7-8,21-22,24-25H,1-6,9-20,23H2,(H,42,45)(H,46,47)
InChIKeyGQMDQKUYLUQHKN-UHFFFAOYSA-N
MW685.79 g/mol
LogP6.25
Rot. Bonds9

About 1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 170414982) has the molecular formula C36H46F3N5O5 and a molecular weight of 685.79 g/mol. Its IUPAC name is 1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID170414982
Molecular FormulaC36H46F3N5O5
Molecular Weight685.79 g/mol
Exact Mass685.35
IUPAC Name1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)c1cnc(N2CC3(CCN(C4CCC4)CC3)c3cc(OCCC4CCOCC4)ccc32)nc1C(F)(F)F
InChIInChI=1S/C36H46F3N5O5/c37-36(38,39)30-27(31(45)42-35(32(46)47)12-2-1-3-13-35)22-40-33(41-30)44-23-34(14-16-43(17-15-34)25-5-4-6-25)28-21-26(7-8-29(28)44)49-20-11-24-9-18-48-19-10-24/h7-8,21-22,24-25H,1-6,9-20,23H2,(H,42,45)(H,46,47)
InChIKeyGQMDQKUYLUQHKN-UHFFFAOYSA-N
XLogP6.25
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.79
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170414914
2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415743
6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170420362
1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170414909
2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415987
2-[[2-(5-hydroxyspiro[2H-indole-3,4'-oxane]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415159
6-[[2-(5-fluorospiro[2H-indole-3,4'-oxane]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419662
6-[[2-[5-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170420844
1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170414952
1-[[2-[5-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170414975
2-[[2-[5-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415898
6-[[4-(1,1-difluoroethyl)-2-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170420308

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 170414982) is 1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)c1cnc(N2CC3(CCN(C4CCC4)CC3)c3cc(OCCC4CCOCC4)ccc32)nc1C(F)(F)F.
What is the InChIKey of 1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is GQMDQKUYLUQHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F3N5O5/c37-36(38,39)30-27(31(45)42-35(32(46)47)12-2-1-3-13-35)22-40-33(41-30)44-23-34(14-16-43(17-15-34)25-5-4-6-25)28-21-26(7-8-29(28)44)49-20-11-24-9-18-48-19-10-24/h7-8,21-22,24-25H,1-6,9-20,23H2,(H,42,45)(H,46,47).
What are the key properties of 1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 685.79 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170414982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).