2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid

C25H25ClF3N5O3 — CID 66647601

IUPAC2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2C3CCC2CN(CC(=O)N2CC=C(c4ccc(Cl)c(C(F)(F)F)c4)CC2)C3)nc1
InChIInChI=1S/C25H25ClF3N5O3/c26-21-4-1-16(9-20(21)25(27,28)29)15-5-7-33(8-6-15)22(35)14-32-12-18-2-3-19(13-32)34(18)24-30-10-17(11-31-24)23(36)37/h1,4-5,9-11,18-19H,2-3,6-8,12-14H2,(H,36,37)
InChIKeyIGQZGIHYQUNTFP-UHFFFAOYSA-N
MW535.95 g/mol
LogP3.82
Rot. Bonds5

About 2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid

2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid (PubChem CID 66647601) has the molecular formula C25H25ClF3N5O3 and a molecular weight of 535.95 g/mol. Its IUPAC name is 2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
PubChem CID66647601
Molecular FormulaC25H25ClF3N5O3
Molecular Weight535.95 g/mol
Exact Mass535.16
IUPAC Name2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2C3CCC2CN(CC(=O)N2CC=C(c4ccc(Cl)c(C(F)(F)F)c4)CC2)C3)nc1
InChIInChI=1S/C25H25ClF3N5O3/c26-21-4-1-16(9-20(21)25(27,28)29)15-5-7-33(8-6-15)22(35)14-32-12-18-2-3-19(13-32)34(18)24-30-10-17(11-31-24)23(36)37/h1,4-5,9-11,18-19H,2-3,6-8,12-14H2,(H,36,37)
InChIKeyIGQZGIHYQUNTFP-UHFFFAOYSA-N
XLogP3.82
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.95
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid (CID 66647601) is 2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2C3CCC2CN(CC(=O)N2CC=C(c4ccc(Cl)c(C(F)(F)F)c4)CC2)C3)nc1.
What is the InChIKey of 2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid?
The InChIKey is IGQZGIHYQUNTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O3/c26-21-4-1-16(9-20(21)25(27,28)29)15-5-7-33(8-6-15)22(35)14-32-12-18-2-3-19(13-32)34(18)24-30-10-17(11-31-24)23(36)37/h1,4-5,9-11,18-19H,2-3,6-8,12-14H2,(H,36,37).
What are the key properties of 2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid?
2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid has a molecular weight of 535.95 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 66647601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).