(E)-2-amino-3-chloro-3-[1-[7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C34H45ClF5N7O3 — CID 178025527

About (E)-2-amino-3-chloro-3-[1-[7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(E)-2-amino-3-chloro-3-[1-[7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 178025527) has the molecular formula C34H45ClF5N7O3 and a molecular weight of 730.22 g/mol. Its IUPAC name is (E)-2-amino-3-chloro-3-[1-[7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: (E)-2-amino-3-chloro-3-[1-[7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 178025527
• Molecular Formula: C34H45ClF5N7O3
• Molecular Weight: 730.22 g/mol
• Exact Mass: 729.32
• IUPAC Name: (E)-2-amino-3-chloro-3-[1-[7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CC.CNC(=O)/C(N)=C(\Cl)C1=NCCCN(c2nc(OC)nc3c2COC(c2c(C(F)(F)F)ccc(C)c2F)C3)C1.FC1CC2CCCN2C1
• InChI: InChI=1S/C25H27ClF4N6O3.C7H12FN.C2H6/c1-12-5-6-14(25(28,29)30)18(20(12)27)17-9-15-13(11-39-17)22(35-24(34-15)38-3)36-8-4-7-33-16(10-36)19(26)21(31)23(37)32-2;8-6-4-7-2-1-3-9(7)5-6;1-2/h5-6,17H,4,7-11,31H2,1-3H3,(H,32,37);6-7H,1-5H2;1-2H3/b21-19+
• InChIKey: QKQNCCKTJRQFLY-TULJFQKGSA-N
• XLogP: 5.79
• TPSA: 118.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.22
LogP ≤ 5	5.79
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 (E)-2-amino-3-chloro-3-[1-[7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of (E)-2-amino-3-chloro-3-[1-[7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 178025527) is (E)-2-amino-3-chloro-3-[1-[7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for (E)-2-amino-3-chloro-3-[1-[7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for (E)-2-amino-3-chloro-3-[1-[7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC.CNC(=O)/C(N)=C(\Cl)C1=NCCCN(c2nc(OC)nc3c2COC(c2c(C(F)(F)F)ccc(C)c2F)C3)C1.FC1CC2CCCN2C1.

What is the InChIKey of (E)-2-amino-3-chloro-3-[1-[7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is QKQNCCKTJRQFLY-TULJFQKGSA-N. The full InChI is InChI=1S/C25H27ClF4N6O3.C7H12FN.C2H6/c1-12-5-6-14(25(28,29)30)18(20(12)27)17-9-15-13(11-39-17)22(35-24(34-15)38-3)36-8-4-7-33-16(10-36)19(26)21(31)23(37)32-2;8-6-4-7-2-1-3-9(7)5-6;1-2/h5-6,17H,4,7-11,31H2,1-3H3,(H,32,37);6-7H,1-5H2;1-2H3/b21-19+;;.

What are the key properties of (E)-2-amino-3-chloro-3-[1-[7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

(E)-2-amino-3-chloro-3-[1-[7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 730.22 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-chloro-3-[1-[7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 178025527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).