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

C28H23ClF5N5O2 — CID 122534377

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

N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 122534377) has the molecular formula C28H23ClF5N5O2 and a molecular weight of 591.97 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
• PubChem CID: 122534377
• Molecular Formula: C28H23ClF5N5O2
• Molecular Weight: 591.97 g/mol
• Exact Mass: 591.15
• IUPAC Name: N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
• SMILES: O=C(NC1CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)CC(F)(F)C1)c1ccc(NC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C28H23ClF5N5O2/c29-22-14-35-26(39-23(22)21-10-7-15-3-1-2-4-20(15)21)38-19-11-18(12-27(30,31)13-19)36-24(40)16-5-8-17(9-6-16)37-25(41)28(32,33)34/h1-6,8-10,14,18-19H,7,11-13H2,(H,36,40)(H,37,41)(H,35,38,39)
• InChIKey: DGTWUZPTKHFJSY-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.97
LogP ≤ 5	6.02
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]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The IUPAC name of N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 122534377) is N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-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]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The canonical SMILES for N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is O=C(NC1CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)CC(F)(F)C1)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]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The InChIKey is DGTWUZPTKHFJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF5N5O2/c29-22-14-35-26(39-23(22)21-10-7-15-3-1-2-4-20(15)21)38-19-11-18(12-27(30,31)13-19)36-24(40)16-5-8-17(9-6-16)37-25(41)28(32,33)34/h1-6,8-10,14,18-19H,7,11-13H2,(H,36,40)(H,37,41)(H,35,38,39).

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

N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 591.97 g/mol, XLogP of 6.02, 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]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 122534377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).