(2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide

C34H35BrClF2N7O4 — CID 118533441

About (2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide

(2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide (PubChem CID 118533441) has the molecular formula C34H35BrClF2N7O4 and a molecular weight of 759.05 g/mol. Its IUPAC name is (2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide.

Molecular Properties

• Compound Name: (2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide
• PubChem CID: 118533441
• Molecular Formula: C34H35BrClF2N7O4
• Molecular Weight: 759.05 g/mol
• Exact Mass: 757.16
• IUPAC Name: (2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide
• SMILES: C=C/C(C(=O)Nc1cn(CC(=O)N2CCC(N(C)CCOc3ccc(Br)cc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1/N=CC=CN1
• InChI: InChI=1S/C34H35BrClF2N7O4/c1-3-26(32-39-13-4-14-40-32)33(47)41-28-20-45(42-31(28)27-19-23(36)7-10-29(27)49-34(37)38)21-30(46)44-15-11-24(12-16-44)43(2)17-18-48-25-8-5-22(35)6-9-25/h3-10,13-14,19-20,24,34,39H,1,11-12,15-18,21H2,2H3,(H,41,47)/b32-26-
• InChIKey: JBSGCXSNCCDASL-FSRJSHLRSA-N
• XLogP: 6.09
• TPSA: 113.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.05
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide?

The IUPAC name of (2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide (CID 118533441) is (2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide.

What is the SMILES notation for (2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide?

The canonical SMILES for (2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide is C=C/C(C(=O)Nc1cn(CC(=O)N2CCC(N(C)CCOc3ccc(Br)cc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1/N=CC=CN1.

What is the InChIKey of (2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide?

The InChIKey is JBSGCXSNCCDASL-FSRJSHLRSA-N. The full InChI is InChI=1S/C34H35BrClF2N7O4/c1-3-26(32-39-13-4-14-40-32)33(47)41-28-20-45(42-31(28)27-19-23(36)7-10-29(27)49-34(37)38)21-30(46)44-15-11-24(12-16-44)43(2)17-18-48-25-8-5-22(35)6-9-25/h3-10,13-14,19-20,24,34,39H,1,11-12,15-18,21H2,2H3,(H,41,47)/b32-26-.

What are the key properties of (2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide?

(2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide has a molecular weight of 759.05 g/mol, XLogP of 6.09, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[1-[2-[4-[2-(4-bromophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide is sourced from PubChem (CID 118533441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).