(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid

C16H12ClF3N4O2 — CID 142779638

IUPAC(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
SMILESO=C(O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc12
InChIInChI=1S/C16H12ClF3N4O2/c17-13-10(16(18,19)20)6-21-14(23-13)22-7-1-2-8-9(5-7)12-4-3-11(8)24(12)15(25)26/h1-2,5-6,11-12H,3-4H2,(H,25,26)(H,21,22,23)/t11-,12+/m0/s1
InChIKeyGJQOGJJGAZUNPD-NWDGAFQWSA-N
MW384.75 g/mol
LogP4.76
Rot. Bonds2

About (1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid

(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid (PubChem CID 142779638) has the molecular formula C16H12ClF3N4O2 and a molecular weight of 384.75 g/mol. Its IUPAC name is (1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
PubChem CID142779638
Molecular FormulaC16H12ClF3N4O2
Molecular Weight384.75 g/mol
Exact Mass384.06
IUPAC Name(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
SMILESO=C(O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc12
InChIInChI=1S/C16H12ClF3N4O2/c17-13-10(16(18,19)20)6-21-14(23-13)22-7-1-2-8-9(5-7)12-4-3-11(8)24(12)15(25)26/h1-2,5-6,11-12H,3-4H2,(H,25,26)(H,21,22,23)/t11-,12+/m0/s1
InChIKeyGJQOGJJGAZUNPD-NWDGAFQWSA-N
XLogP4.76
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 142695853
(1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779628
1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2,2-difluoroethanone
CID 87542036
1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone
CID 24965667
1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone
CID 90911248
1-[4-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
CID 24965668
tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-carboxylate
CID 87541779
N-[2-[(1R,8S)-4-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl]acetamide
CID 51346455
1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
CID 24963886
[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate
CID 175488433
N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 142709370
4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide
CID 146252488

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid?
The IUPAC name of (1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid (CID 142779638) is (1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid.
What is the SMILES notation for (1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid?
The canonical SMILES for (1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid is O=C(O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc12.
What is the InChIKey of (1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid?
The InChIKey is GJQOGJJGAZUNPD-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H12ClF3N4O2/c17-13-10(16(18,19)20)6-21-14(23-13)22-7-1-2-8-9(5-7)12-4-3-11(8)24(12)15(25)26/h1-2,5-6,11-12H,3-4H2,(H,25,26)(H,21,22,23)/t11-,12+/m0/s1.
What are the key properties of (1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid?
(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid has a molecular weight of 384.75 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid is sourced from PubChem (CID 142779638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).