5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid

C26H31F3N4O4 — CID 59053537

IUPAC5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2C3CCC2CC(OCc2c([C@H]4CCCC[C@@H]4C(F)(F)F)noc2C2CC2)C3)cn1
InChIInChI=1S/C26H31F3N4O4/c27-26(28,29)20-4-2-1-3-18(20)23-19(24(37-32-23)14-5-6-14)13-36-17-9-15-7-8-16(10-17)33(15)22-12-30-21(11-31-22)25(34)35/h11-12,14-18,20H,1-10,13H2,(H,34,35)/t15?,16?,17?,18-,20-/m0/s1
InChIKeyGYWQSZSGKFVEAC-MTXCBWQVSA-N
MW520.55 g/mol
LogP5.59
Rot. Bonds7

About 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid

5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid (PubChem CID 59053537) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid
PubChem CID59053537
Molecular FormulaC26H31F3N4O4
Molecular Weight520.55 g/mol
Exact Mass520.23
IUPAC Name5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2C3CCC2CC(OCc2c([C@H]4CCCC[C@@H]4C(F)(F)F)noc2C2CC2)C3)cn1
InChIInChI=1S/C26H31F3N4O4/c27-26(28,29)20-4-2-1-3-18(20)23-19(24(37-32-23)14-5-6-14)13-36-17-9-15-7-8-16(10-17)33(15)22-12-30-21(11-31-22)25(34)35/h11-12,14-18,20H,1-10,13H2,(H,34,35)/t15?,16?,17?,18-,20-/m0/s1
InChIKeyGYWQSZSGKFVEAC-MTXCBWQVSA-N
XLogP5.59
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid (CID 59053537) is 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(N2C3CCC2CC(OCc2c([C@H]4CCCC[C@@H]4C(F)(F)F)noc2C2CC2)C3)cn1.
What is the InChIKey of 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid?
The InChIKey is GYWQSZSGKFVEAC-MTXCBWQVSA-N. The full InChI is InChI=1S/C26H31F3N4O4/c27-26(28,29)20-4-2-1-3-18(20)23-19(24(37-32-23)14-5-6-14)13-36-17-9-15-7-8-16(10-17)33(15)22-12-30-21(11-31-22)25(34)35/h11-12,14-18,20H,1-10,13H2,(H,34,35)/t15?,16?,17?,18-,20-/m0/s1.
What are the key properties of 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid?
5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid has a molecular weight of 520.55 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 59053537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).