6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid

C29H29F3N4O4 — CID 67984640

IUPAC6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)nc(N2C3CCC2CC(OCc2c(-c4ccccc4C(F)(F)F)noc2C2CC2)C3)n1
InChIInChI=1S/C29H29F3N4O4/c30-29(31,32)22-4-2-1-3-20(22)25-21(26(40-35-25)16-7-8-16)14-39-19-11-17-9-10-18(12-19)36(17)28-33-23(15-5-6-15)13-24(34-28)27(37)38/h1-4,13,15-19H,5-12,14H2,(H,37,38)
InChIKeyAUGNMQCBUVPQLI-UHFFFAOYSA-N
MW554.57 g/mol
LogP6.32
Rot. Bonds8

About 6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid

6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid (PubChem CID 67984640) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid
PubChem CID67984640
Molecular FormulaC29H29F3N4O4
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC Name6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)nc(N2C3CCC2CC(OCc2c(-c4ccccc4C(F)(F)F)noc2C2CC2)C3)n1
InChIInChI=1S/C29H29F3N4O4/c30-29(31,32)22-4-2-1-3-20(22)25-21(26(40-35-25)16-7-8-16)14-39-19-11-17-9-10-18(12-19)36(17)28-33-23(15-5-6-15)13-24(34-28)27(37)38/h1-4,13,15-19H,5-12,14H2,(H,37,38)
InChIKeyAUGNMQCBUVPQLI-UHFFFAOYSA-N
XLogP6.32
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid (CID 67984640) is 6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid is O=C(O)c1cc(C2CC2)nc(N2C3CCC2CC(OCc2c(-c4ccccc4C(F)(F)F)noc2C2CC2)C3)n1.
What is the InChIKey of 6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid?
The InChIKey is AUGNMQCBUVPQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c30-29(31,32)22-4-2-1-3-20(22)25-21(26(40-35-25)16-7-8-16)14-39-19-11-17-9-10-18(12-19)36(17)28-33-23(15-5-6-15)13-24(34-28)27(37)38/h1-4,13,15-19H,5-12,14H2,(H,37,38).
What are the key properties of 6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid?
6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid has a molecular weight of 554.57 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 67984640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).