(E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]but-2-enamide

C30H29ClF3N7O2 — CID 118034648

About (E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]but-2-enamide

(E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]but-2-enamide (PubChem CID 118034648) has the molecular formula C30H29ClF3N7O2 and a molecular weight of 612.06 g/mol. Its IUPAC name is (E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]but-2-enamide
• PubChem CID: 118034648
• Molecular Formula: C30H29ClF3N7O2
• Molecular Weight: 612.06 g/mol
• Exact Mass: 611.20
• IUPAC Name: (E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]but-2-enamide
• SMILES: O=C(/C=C/CNC(=O)C(F)(F)F)Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)cc1
• InChI: InChI=1S/C30H29ClF3N7O2/c31-24-17-37-29(40-27(24)23-16-36-25-5-2-1-4-22(23)25)39-21-11-14-41(15-12-21)18-19-7-9-20(10-8-19)38-26(42)6-3-13-35-28(43)30(32,33)34/h1-10,16-17,21,36H,11-15,18H2,(H,35,43)(H,38,42)(H,37,39,40)/b6-3+
• InChIKey: HBLPYKVZDPTUSC-ZZXKWVIFSA-N
• XLogP: 5.53
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.06
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]but-2-enamide?

The IUPAC name of (E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]but-2-enamide (CID 118034648) is (E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]but-2-enamide.

What is the SMILES notation for (E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]but-2-enamide?

The canonical SMILES for (E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]but-2-enamide is O=C(/C=C/CNC(=O)C(F)(F)F)Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)cc1.

What is the InChIKey of (E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]but-2-enamide?

The InChIKey is HBLPYKVZDPTUSC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C30H29ClF3N7O2/c31-24-17-37-29(40-27(24)23-16-36-25-5-2-1-4-22(23)25)39-21-11-14-41(15-12-21)18-19-7-9-20(10-8-19)38-26(42)6-3-13-35-28(43)30(32,33)34/h1-10,16-17,21,36H,11-15,18H2,(H,35,43)(H,38,42)(H,37,39,40)/b6-3+.

What are the key properties of (E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]but-2-enamide?

(E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]but-2-enamide has a molecular weight of 612.06 g/mol, XLogP of 5.53, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]but-2-enamide is sourced from PubChem (CID 118034648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).