ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate

C30H29F3N6O3 — CID 175950634

About ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate

ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate (PubChem CID 175950634) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate
• PubChem CID: 175950634
• Molecular Formula: C30H29F3N6O3
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.23
• IUPAC Name: ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1cnc(-c2c(OC)ncnc2C2CC2)cc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
• InChI: InChI=1S/C30H29F3N6O3/c1-4-42-25(40)12-11-21-15-35-23(26-27(19-9-10-19)36-17-37-29(26)41-3)13-22(21)34-14-18-5-7-20(8-6-18)28-38-24(16-39(28)2)30(31,32)33/h5-8,11-13,15-17,19H,4,9-10,14H2,1-3H3,(H,34,35)/b12-11+
• InChIKey: AQTWEJQDEVNNPS-VAWYXSNFSA-N
• XLogP: 6.03
• TPSA: 104.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
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 ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate (CID 175950634) is ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(-c2c(OC)ncnc2C2CC2)cc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.

What is the InChIKey of ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate?

The InChIKey is AQTWEJQDEVNNPS-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c1-4-42-25(40)12-11-21-15-35-23(26-27(19-9-10-19)36-17-37-29(26)41-3)13-22(21)34-14-18-5-7-20(8-6-18)28-38-24(16-39(28)2)30(31,32)33/h5-8,11-13,15-17,19H,4,9-10,14H2,1-3H3,(H,34,35)/b12-11+.

What are the key properties of ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate?

ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate has a molecular weight of 578.60 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 175950634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).