(E)-2-amino-3-[1-[7-[3-amino-2-fluoro-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]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C34H42ClF5N8O3 — CID 178025647

About (E)-2-amino-3-[1-[7-[3-amino-2-fluoro-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]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(E)-2-amino-3-[1-[7-[3-amino-2-fluoro-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]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 178025647) has the molecular formula C34H42ClF5N8O3 and a molecular weight of 741.21 g/mol. Its IUPAC name is (E)-2-amino-3-[1-[7-[3-amino-2-fluoro-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]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: (E)-2-amino-3-[1-[7-[3-amino-2-fluoro-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]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 178025647
• Molecular Formula: C34H42ClF5N8O3
• Molecular Weight: 741.21 g/mol
• Exact Mass: 740.30
• IUPAC Name: (E)-2-amino-3-[1-[7-[3-amino-2-fluoro-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]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc2c(c(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C4CC4)C3)n1)COC(c1c(C(F)(F)F)ccc(N)c1F)C2.FC1CC2CCCN2C1
• InChI: InChI=1S/C27H30ClF4N7O3.C7H12FN/c1-38(13-4-5-13)25(40)23(34)21(28)18-11-39(9-3-8-35-18)24-14-12-42-19(10-17(14)36-26(37-24)41-2)20-15(27(30,31)32)6-7-16(33)22(20)29;8-6-4-7-2-1-3-9(7)5-6/h6-7,13,19H,3-5,8-12,33-34H2,1-2H3;6-7H,1-5H2/b23-21+
• InChIKey: RMGUFBMFDIHYOE-FKWCIMQXSA-N
• XLogP: 4.91
• TPSA: 135.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.21
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[1-[7-[3-amino-2-fluoro-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]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of (E)-2-amino-3-[1-[7-[3-amino-2-fluoro-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]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 178025647) is (E)-2-amino-3-[1-[7-[3-amino-2-fluoro-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]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for (E)-2-amino-3-[1-[7-[3-amino-2-fluoro-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]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for (E)-2-amino-3-[1-[7-[3-amino-2-fluoro-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]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc2c(c(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C4CC4)C3)n1)COC(c1c(C(F)(F)F)ccc(N)c1F)C2.FC1CC2CCCN2C1.

What is the InChIKey of (E)-2-amino-3-[1-[7-[3-amino-2-fluoro-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]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is RMGUFBMFDIHYOE-FKWCIMQXSA-N. The full InChI is InChI=1S/C27H30ClF4N7O3.C7H12FN/c1-38(13-4-5-13)25(40)23(34)21(28)18-11-39(9-3-8-35-18)24-14-12-42-19(10-17(14)36-26(37-24)41-2)20-15(27(30,31)32)6-7-16(33)22(20)29;8-6-4-7-2-1-3-9(7)5-6/h6-7,13,19H,3-5,8-12,33-34H2,1-2H3;6-7H,1-5H2/b23-21+;.

What are the key properties of (E)-2-amino-3-[1-[7-[3-amino-2-fluoro-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]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

(E)-2-amino-3-[1-[7-[3-amino-2-fluoro-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]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 741.21 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-[1-[7-[3-amino-2-fluoro-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]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 178025647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).