3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide

C52H59BrCl3F4N13O4 — CID 160999421

About 3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide

3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide (PubChem CID 160999421) has the molecular formula C52H59BrCl3F4N13O4 and a molecular weight of 1192.39 g/mol. Its IUPAC name is 3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 160999421
• Molecular Formula: C52H59BrCl3F4N13O4
• Molecular Weight: 1192.39 g/mol
• Exact Mass: 1189.30
• IUPAC Name: 3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.O=C(Cl)/C=C/CBr
• InChI: InChI=1S/C27H32ClF2N7O2.C21H23ClF2N6O.C4H4BrClO/c1-37(2)12-6-11-23(38)33-16-27(29,30)25(39)34-17-7-5-8-18(13-17)35-26-32-15-21(28)24(36-26)20-14-31-22-10-4-3-9-19(20)22;22-16-10-27-20(30-18(16)15-9-26-17-7-2-1-6-14(15)17)29-13-5-3-4-12(8-13)28-19(31)21(23,24)11-25;5-3-1-2-4(6)7/h3-4,6,9-11,14-15,17-18,31H,5,7-8,12-13,16H2,1-2H3,(H,33,38)(H,34,39)(H,32,35,36);1-2,6-7,9-10,12-13,26H,3-5,8,11,25H2,(H,28,31)(H,27,29,30);1-2H,3H2/b11-6+;;2-1+/t17-,18+;12-,13+;/m00./s1
• InChIKey: TVQZOWZXUXTZIW-CNYQVJLRSA-N
• XLogP: 9.40
• TPSA: 240.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1192.39
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of 3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide (CID 160999421) is 3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for 3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for 3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.O=C(Cl)/C=C/CBr.

What is the InChIKey of 3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is TVQZOWZXUXTZIW-CNYQVJLRSA-N. The full InChI is InChI=1S/C27H32ClF2N7O2.C21H23ClF2N6O.C4H4BrClO/c1-37(2)12-6-11-23(38)33-16-27(29,30)25(39)34-17-7-5-8-18(13-17)35-26-32-15-21(28)24(36-26)20-14-31-22-10-4-3-9-19(20)22;22-16-10-27-20(30-18(16)15-9-26-17-7-2-1-6-14(15)17)29-13-5-3-4-12(8-13)28-19(31)21(23,24)11-25;5-3-1-2-4(6)7/h3-4,6,9-11,14-15,17-18,31H,5,7-8,12-13,16H2,1-2H3,(H,33,38)(H,34,39)(H,32,35,36);1-2,6-7,9-10,12-13,26H,3-5,8,11,25H2,(H,28,31)(H,27,29,30);1-2H,3H2/b11-6+;;2-1+/t17-,18+;12-,13+;/m00./s1.

What are the key properties of 3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide?

3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 1192.39 g/mol, XLogP of 9.40, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 160999421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).