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

C34H41Cl2F5N8O4 — CID 178025330

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

(E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-methoxy-N-methylprop-2-enamide;1,1-difluoroethene (PubChem CID 178025330) has the molecular formula C34H41Cl2F5N8O4 and a molecular weight of 791.65 g/mol. Its IUPAC name is (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-methoxy-N-methylprop-2-enamide;1,1-difluoroethene.

Molecular Properties

• Compound Name: (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-methoxy-N-methylprop-2-enamide;1,1-difluoroethene
• PubChem CID: 178025330
• Molecular Formula: C34H41Cl2F5N8O4
• Molecular Weight: 791.65 g/mol
• Exact Mass: 790.25
• IUPAC Name: (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-methoxy-N-methylprop-2-enamide;1,1-difluoroethene
• SMILES: C=C(F)F.CON(C)C(=O)/C(N)=C(\Cl)C1=NCCCN(c2nc(OCC34CCCN3CCC4)nc3c2COC(c2cc(N)cc(Cl)c2C(F)(F)F)C3)C1
• InChI: InChI=1S/C32H39Cl2F3N8O4.C2H2F2/c1-43(47-2)29(46)27(39)26(34)23-15-44(9-5-8-40-23)28-20-16-48-24(19-12-18(38)13-21(33)25(19)32(35,36)37)14-22(20)41-30(42-28)49-17-31-6-3-10-45(31)11-4-7-31;1-2(3)4/h12-13,24H,3-11,14-17,38-39H2,1-2H3;1H2/b27-26+
• InChIKey: NIKYWAASHRXABH-JGUILPGDSA-N
• XLogP: 6.03
• TPSA: 144.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.65
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-methoxy-N-methylprop-2-enamide;1,1-difluoroethene?

The IUPAC name of (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-methoxy-N-methylprop-2-enamide;1,1-difluoroethene (CID 178025330) is (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-methoxy-N-methylprop-2-enamide;1,1-difluoroethene.

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

The canonical SMILES for (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-methoxy-N-methylprop-2-enamide;1,1-difluoroethene is C=C(F)F.CON(C)C(=O)/C(N)=C(\Cl)C1=NCCCN(c2nc(OCC34CCCN3CCC4)nc3c2COC(c2cc(N)cc(Cl)c2C(F)(F)F)C3)C1.

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

The InChIKey is NIKYWAASHRXABH-JGUILPGDSA-N. The full InChI is InChI=1S/C32H39Cl2F3N8O4.C2H2F2/c1-43(47-2)29(46)27(39)26(34)23-15-44(9-5-8-40-23)28-20-16-48-24(19-12-18(38)13-21(33)25(19)32(35,36)37)14-22(20)41-30(42-28)49-17-31-6-3-10-45(31)11-4-7-31;1-2(3)4/h12-13,24H,3-11,14-17,38-39H2,1-2H3;1H2/b27-26+;.

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

(E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-methoxy-N-methylprop-2-enamide;1,1-difluoroethene has a molecular weight of 791.65 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-methoxy-N-methylprop-2-enamide;1,1-difluoroethene is sourced from PubChem (CID 178025330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).