1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide

C26H39F2N7O3 — CID 178025782

IUPAC1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide
SMILESC=C(F)F.C=NN1CCCN(c2nc(OCC34CCCN3CCC4)nc(C)c2C)C/C1=C(\O)CC(=O)NC
InChIInChI=1S/C24H37N7O3.C2H2F2/c1-17-18(2)27-23(34-16-24-8-5-11-30(24)12-6-9-24)28-22(17)29-10-7-13-31(26-4)19(15-29)20(32)14-21(33)25-3;1-2(3)4/h32H,4-16H2,1-3H3,(H,25,33);1H2/b20-19+;
InChIKeyUQBOWTGNTDHNIC-RZLHGTIFSA-N
MW535.64 g/mol
LogP3.53
Rot. Bonds7

About 1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide

1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide (PubChem CID 178025782) has the molecular formula C26H39F2N7O3 and a molecular weight of 535.64 g/mol. Its IUPAC name is 1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide.

Molecular Properties

Compound Name1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide
PubChem CID178025782
Molecular FormulaC26H39F2N7O3
Molecular Weight535.64 g/mol
Exact Mass535.31
IUPAC Name1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide
SMILESC=C(F)F.C=NN1CCCN(c2nc(OCC34CCCN3CCC4)nc(C)c2C)C/C1=C(\O)CC(=O)NC
InChIInChI=1S/C24H37N7O3.C2H2F2/c1-17-18(2)27-23(34-16-24-8-5-11-30(24)12-6-9-24)28-22(17)29-10-7-13-31(26-4)19(15-29)20(32)14-21(33)25-3;1-2(3)4/h32H,4-16H2,1-3H3,(H,25,33);1H2/b20-19+;
InChIKeyUQBOWTGNTDHNIC-RZLHGTIFSA-N
XLogP3.53
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide with MolForge

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Related Compounds

5-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 178025351
5-[7-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene
CID 178025390
3-bromo-5-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 178025495
N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine
CID 167120080
5-[7-[5-amino-3-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene
CID 178025570
N-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetamide
CID 164535413
5-[7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene
CID 178025796
5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene
CID 178025489
5-[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]-3-chloro-N-methoxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene
CID 178025590
ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;methyl N-methylcarbamate
CID 166533544
2-(1-azabicyclo[3.2.0]heptan-5-yl)-N-methylacetamide
CID 173103033
(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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide?
The IUPAC name of 1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide (CID 178025782) is 1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide.
What is the SMILES notation for 1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide?
The canonical SMILES for 1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide is C=C(F)F.C=NN1CCCN(c2nc(OCC34CCCN3CCC4)nc(C)c2C)C/C1=C(\O)CC(=O)NC.
What is the InChIKey of 1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide?
The InChIKey is UQBOWTGNTDHNIC-RZLHGTIFSA-N. The full InChI is InChI=1S/C24H37N7O3.C2H2F2/c1-17-18(2)27-23(34-16-24-8-5-11-30(24)12-6-9-24)28-22(17)29-10-7-13-31(26-4)19(15-29)20(32)14-21(33)25-3;1-2(3)4/h32H,4-16H2,1-3H3,(H,25,33);1H2/b20-19+;.
What are the key properties of 1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide?
1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide has a molecular weight of 535.64 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethene;(3E)-3-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dimethylpyrimidin-4-yl]-1-(methylideneamino)-1,4-diazepan-2-ylidene]-3-hydroxy-N-methylpropanamide is sourced from PubChem (CID 178025782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).