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

C28H30F4N4O4 — CID 170419662

IUPAC6-[[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
SMILESCC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCOCC4)c4cc(F)ccc43)nc1C(F)(F)F)(C(=O)O)C2
InChIInChI=1S/C28H30F4N4O4/c1-15-8-16-10-17(9-15)27(12-16,24(38)39)35-23(37)19-13-33-25(34-22(19)28(30,31)32)36-14-26(4-6-40-7-5-26)20-11-18(29)2-3-21(20)36/h2-3,11,13,15-17H,4-10,12,14H2,1H3,(H,35,37)(H,38,39)
InChIKeyRPPANXYHPXINPV-UHFFFAOYSA-N
MW562.56 g/mol
LogP4.84
Rot. Bonds4

About 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

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 (PubChem CID 170419662) has the molecular formula C28H30F4N4O4 and a molecular weight of 562.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID170419662
Molecular FormulaC28H30F4N4O4
Molecular Weight562.56 g/mol
Exact Mass562.22
IUPAC Name6-[[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
SMILESCC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCOCC4)c4cc(F)ccc43)nc1C(F)(F)F)(C(=O)O)C2
InChIInChI=1S/C28H30F4N4O4/c1-15-8-16-10-17(9-15)27(12-16,24(38)39)35-23(37)19-13-33-25(34-22(19)28(30,31)32)36-14-26(4-6-40-7-5-26)20-11-18(29)2-3-21(20)36/h2-3,11,13,15-17H,4-10,12,14H2,1H3,(H,35,37)(H,38,39)
InChIKeyRPPANXYHPXINPV-UHFFFAOYSA-N
XLogP4.84
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCOCC4)c4cc(F)ccc43)nc1C(F)(F)F)(C(=O)O)C2.
What is the InChIKey of 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?
The InChIKey is RPPANXYHPXINPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O4/c1-15-8-16-10-17(9-15)27(12-16,24(38)39)35-23(37)19-13-33-25(34-22(19)28(30,31)32)36-14-26(4-6-40-7-5-26)20-11-18(29)2-3-21(20)36/h2-3,11,13,15-17H,4-10,12,14H2,1H3,(H,35,37)(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 562.56 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170419662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).