N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

C29H25ClF3N5O2 — CID 122534373

About N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 122534373) has the molecular formula C29H25ClF3N5O2 and a molecular weight of 568.00 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
• PubChem CID: 122534373
• Molecular Formula: C29H25ClF3N5O2
• Molecular Weight: 568.00 g/mol
• Exact Mass: 567.16
• IUPAC Name: N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
• SMILES: O=C(NC12CCCC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)(C1)C2)c1ccc(NC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C29H25ClF3N5O2/c30-22-14-34-26(36-23(22)21-11-8-17-4-1-2-5-20(17)21)38-28-13-3-12-27(15-28,16-28)37-24(39)18-6-9-19(10-7-18)35-25(40)29(31,32)33/h1-2,4-7,9-11,14H,3,8,12-13,15-16H2,(H,35,40)(H,37,39)(H,34,36,38)
• InChIKey: NKIYKVQVAJUGOU-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.00
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The IUPAC name of N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 122534373) is N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The canonical SMILES for N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is O=C(NC12CCCC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)(C1)C2)c1ccc(NC(=O)C(F)(F)F)cc1.

What is the InChIKey of N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The InChIKey is NKIYKVQVAJUGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N5O2/c30-22-14-34-26(36-23(22)21-11-8-17-4-1-2-5-20(17)21)38-28-13-3-12-27(15-28,16-28)37-24(39)18-6-9-19(10-7-18)35-25(40)29(31,32)33/h1-2,4-7,9-11,14H,3,8,12-13,15-16H2,(H,35,40)(H,37,39)(H,34,36,38).

What are the key properties of N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 568.00 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 122534373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).