(1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane

C34H44F7N5O — CID 176919478

IUPAC(1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane
SMILESC=C(F)c1nc(OC[C@@]23CCCN2CC(=C(F)F)C3)nc(N2C[C@H]3CC[C@H](N3)[C@H]2C[C@H](CCC(C)C(=C)C(F)(F)F)C(=C)F)c1CC
InChIInChI=1S/C34H44F7N5O/c1-6-26-29(22(5)36)43-32(47-18-33-12-7-13-45(33)16-24(15-33)30(37)38)44-31(26)46-17-25-10-11-27(42-25)28(46)14-23(21(4)35)9-8-19(2)20(3)34(39,40)41/h19,23,25,27-28,42H,3-18H2,1-2H3/t19?,23-,25+,27-,28+,33-/m0/s1
InChIKeyPVXRHWRRUSXNNM-RVELTPRSSA-N
MW671.75 g/mol
LogP8.08
Rot. Bonds13

About (1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane

(1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 176919478) has the molecular formula C34H44F7N5O and a molecular weight of 671.75 g/mol. Its IUPAC name is (1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID176919478
Molecular FormulaC34H44F7N5O
Molecular Weight671.75 g/mol
Exact Mass671.34
IUPAC Name(1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane
SMILESC=C(F)c1nc(OC[C@@]23CCCN2CC(=C(F)F)C3)nc(N2C[C@H]3CC[C@H](N3)[C@H]2C[C@H](CCC(C)C(=C)C(F)(F)F)C(=C)F)c1CC
InChIInChI=1S/C34H44F7N5O/c1-6-26-29(22(5)36)43-32(47-18-33-12-7-13-45(33)16-24(15-33)30(37)38)44-31(26)46-17-25-10-11-27(42-25)28(46)14-23(21(4)35)9-8-19(2)20(3)34(39,40)41/h19,23,25,27-28,42H,3-18H2,1-2H3/t19?,23-,25+,27-,28+,33-/m0/s1
InChIKeyPVXRHWRRUSXNNM-RVELTPRSSA-N
XLogP8.08
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.75
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane with MolForge

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Related Compounds

lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide
CID 163222787
Lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
CID 163222822
(4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene
CID 167294472
1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596558
1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596636
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dimethyl-5H-pyrido[4,3-d]pyrimidine
CID 177953795
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium
CID 156645887
4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 163222886
4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;propane
CID 163223192
4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane
CID 163223539
3-[5,6-Diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
CID 163222788
3-[5-Ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
CID 163222823

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane (CID 176919478) is (1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane is C=C(F)c1nc(OC[C@@]23CCCN2CC(=C(F)F)C3)nc(N2C[C@H]3CC[C@H](N3)[C@H]2C[C@H](CCC(C)C(=C)C(F)(F)F)C(=C)F)c1CC.
What is the InChIKey of (1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is PVXRHWRRUSXNNM-RVELTPRSSA-N. The full InChI is InChI=1S/C34H44F7N5O/c1-6-26-29(22(5)36)43-32(47-18-33-12-7-13-45(33)16-24(15-33)30(37)38)44-31(26)46-17-25-10-11-27(42-25)28(46)14-23(21(4)35)9-8-19(2)20(3)34(39,40)41/h19,23,25,27-28,42H,3-18H2,1-2H3/t19?,23-,25+,27-,28+,33-/m0/s1.
What are the key properties of (1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane?
(1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 671.75 g/mol, XLogP of 8.08, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 176919478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).